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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold3-27810c0f/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.(((.((((.....)))).))).)))....._ nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. 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: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 228.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 228.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 359.635 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -300.162250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.162250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.567764 (E_RNA) where: Base-Base interactions energy: -186.228 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.049 local terms energy: -120.290203 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -277.939167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.939167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.620407 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -110.782 Base-Backbone interact. energy: -1.639 local terms energy: -116.610369 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. 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: -299.045995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.045995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.632569 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.267 local terms energy: -101.185324 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -207.279474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.902813 (E_RNA) where: Base-Base interactions energy: -133.023 where: short stacking energy: -69.681 Base-Backbone interact. energy: 1.443 local terms energy: -85.322856 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -266.042202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.042202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.269334 (E_RNA) where: Base-Base interactions energy: -169.296 where: short stacking energy: -79.611 Base-Backbone interact. energy: -0.254 local terms energy: -98.719333 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -240.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.100961 (E_RNA) where: Base-Base interactions energy: -145.439 where: short stacking energy: -79.055 Base-Backbone interact. energy: -1.479 local terms energy: -99.182845 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 5.571 (S_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: -254.796125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.261027 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -87.047 Base-Backbone interact. energy: -0.093 local terms energy: -94.742324 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -238.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.573968 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -79.475 Base-Backbone interact. energy: 0.856 local terms energy: -92.149033 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -171.285292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.285292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.880983 (E_RNA) where: Base-Base interactions energy: -86.888 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.090 local terms energy: -92.902678 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 8.596 (S_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: -229.133555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.133555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.682200 (E_RNA) where: Base-Base interactions energy: -149.753 where: short stacking energy: -81.919 Base-Backbone interact. energy: -1.346 local terms energy: -84.583697 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -1.877 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 6.549 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -323.412431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.412431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.321568 (E_RNA) where: Base-Base interactions energy: -209.910 where: short stacking energy: -107.586 Base-Backbone interact. energy: -1.606 local terms energy: -113.805576 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -371.693356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.693356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897975 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.354 local terms energy: -115.760303 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -33.590 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -289.379726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.379726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.094818 (E_RNA) where: Base-Base interactions energy: -190.543 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.464 local terms energy: -102.087981 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -310.569666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.569666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.429016 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -109.289 Base-Backbone interact. energy: -0.023 local terms energy: -101.917021 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -279.541751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.541751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.893235 (E_RNA) where: Base-Base interactions energy: -186.827 where: short stacking energy: -100.295 Base-Backbone interact. energy: -1.003 local terms energy: -94.063657 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -253.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.489881 (E_RNA) where: Base-Base interactions energy: -157.380 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.292 local terms energy: -98.817988 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -294.213929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.213929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.666481 (E_RNA) where: Base-Base interactions energy: -192.880 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.634 local terms energy: -105.153343 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 4.453 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -269.871129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.871129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.537049 (E_RNA) where: Base-Base interactions energy: -178.190 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.390 local terms energy: -92.957025 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -172.028520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.028520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.729358 (E_RNA) where: Base-Base interactions energy: -86.137 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.625 local terms energy: -93.967135 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 8.701 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -268.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.097221 (E_RNA) where: Base-Base interactions energy: -181.179 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.685 local terms energy: -92.233619 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -383.352182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.374925 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -131.952 Base-Backbone interact. energy: -1.101 local terms energy: -129.234957 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -39.776 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -352.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071943 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.325 local terms energy: -123.212706 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -359.556192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.628819 (E_RNA) where: Base-Base interactions energy: -230.550 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.565 local terms energy: -128.513469 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -37.978 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -301.647208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.647208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.822244 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.062 local terms energy: -109.074372 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 3.175 (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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -273.157883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.157883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.877045 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -94.330 Base-Backbone interact. energy: 0.355 local terms energy: -98.973400 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.067876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.194486 (E_RNA) where: Base-Base interactions energy: -229.658 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.116 local terms energy: -108.420396 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -27.795 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: 4 Temperature: 1.200000 Total energy: -318.136099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.136099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.736791 (E_RNA) where: Base-Base interactions energy: -203.539 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.432 local terms energy: -116.766191 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -326.184354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.438665 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -109.195 Base-Backbone interact. energy: 2.405 local terms energy: -104.801828 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -30.245 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -291.025492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.025492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.828572 (E_RNA) where: Base-Base interactions energy: -192.893 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.301 local terms energy: -98.635164 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -149.578133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.578133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.817445 (E_RNA) where: Base-Base interactions energy: -96.486 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.383 local terms energy: -62.948037 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -2.931 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -396.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.936439 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.308 local terms energy: -132.601512 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -38.541 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -393.144433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.144433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.329032 (E_RNA) where: Base-Base interactions energy: -255.613 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.008 local terms energy: -137.708380 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.261 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -336.338828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.338828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.832784 (E_RNA) where: Base-Base interactions energy: -226.565 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.728 local terms energy: -110.539651 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -363.731259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.731259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.185496 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.527 local terms energy: -133.994808 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -35.028 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -283.093377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.093377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.845256 (E_RNA) where: Base-Base interactions energy: -181.097 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.056 local terms energy: -104.692320 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -352.135859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.565493 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -108.691 Base-Backbone interact. energy: -0.625 local terms energy: -119.479135 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -305.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.829899 (E_RNA) where: Base-Base interactions energy: -201.665 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.047 local terms energy: -104.118670 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -328.474547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.474547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.874573 (E_RNA) where: Base-Base interactions energy: -217.800 where: short stacking energy: -105.542 Base-Backbone interact. energy: -1.089 local terms energy: -109.985486 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -34.471 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -325.142484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.142484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.269332 (E_RNA) where: Base-Base interactions energy: -216.577 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.122 local terms energy: -108.569492 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -27.987 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -147.140054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.140054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.005259 (E_RNA) where: Base-Base interactions energy: -93.842 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.628 local terms energy: -70.535422 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 17.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -403.378677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.378677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.537120 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.003 local terms energy: -136.854021 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -40.224 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -380.468170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.605737 (E_RNA) where: Base-Base interactions energy: -256.794 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.680 local terms energy: -123.131676 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -35.431 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -345.083639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.090653 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.428 local terms energy: -127.392695 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -359.417756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.417756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885447 (E_RNA) where: Base-Base interactions energy: -243.695 where: short stacking energy: -121.863 Base-Backbone interact. energy: -1.268 local terms energy: -114.922208 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -363.230564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.230564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.603308 (E_RNA) where: Base-Base interactions energy: -248.278 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.353 local terms energy: -114.972618 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -35.052 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: 6 Temperature: 1.150000 Total energy: -293.586782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.586782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.786962 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.240 local terms energy: -98.141783 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -330.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.134516 (E_RNA) where: Base-Base interactions energy: -224.137 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.856 local terms energy: -106.141792 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -30.723 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: 6 Temperature: 1.250000 Total energy: -329.258359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.258359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.471959 (E_RNA) where: Base-Base interactions energy: -216.955 where: short stacking energy: -108.457 Base-Backbone interact. energy: 0.120 local terms energy: -112.636576 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -32.113 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -313.352686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.352686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.505268 (E_RNA) where: Base-Base interactions energy: -212.528 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.192 local terms energy: -100.786087 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -22.173 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -131.857931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.857931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.474553 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -52.539 Base-Backbone interact. energy: -0.460 local terms energy: -65.629977 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -0.617 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 10.617 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -405.508389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.508389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.706450 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -139.567 Base-Backbone interact. energy: 0.155 local terms energy: -141.740144 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -377.265897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309608 (E_RNA) where: Base-Base interactions energy: -252.371 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.019 local terms energy: -124.919191 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -329.885759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.572456 (E_RNA) where: Base-Base interactions energy: -211.175 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.232 local terms energy: -121.165271 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -363.317836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.317836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.390002 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.106 local terms energy: -116.268886 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -33.011 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -353.950992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.950992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.428473 (E_RNA) where: Base-Base interactions energy: -234.984 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.032 local terms energy: -119.412136 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -350.055583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121123 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -111.716 Base-Backbone interact. energy: 0.583 local terms energy: -111.736220 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -299.201085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.201085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532566 (E_RNA) where: Base-Base interactions energy: -193.566 where: short stacking energy: -89.795 Base-Backbone interact. energy: -1.306 local terms energy: -108.659861 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -340.650743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.650743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.668903 (E_RNA) where: Base-Base interactions energy: -229.913 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.424 local terms energy: -110.331823 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -28.736 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -308.413344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.703981 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -96.569 Base-Backbone interact. energy: 0.716 local terms energy: -104.423134 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -25.030 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: 7 Temperature: 1.350000 Total energy: -196.361218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.361218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.903550 (E_RNA) where: Base-Base interactions energy: -105.272 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.645 local terms energy: -98.986243 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -398.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.614875 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.408 local terms energy: -127.554835 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -40.337 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -370.747381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929236 (E_RNA) where: Base-Base interactions energy: -243.561 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.352 local terms energy: -127.016117 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -374.706014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.706014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.754409 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -127.270 Base-Backbone interact. energy: -0.848 local terms energy: -117.192343 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -35.750 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -318.303826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.303826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.799535 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.201 local terms energy: -111.527937 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -362.736030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.736030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113851 (E_RNA) where: Base-Base interactions energy: -248.866 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.007 local terms energy: -114.240673 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -333.531107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.531107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.903258 (E_RNA) where: Base-Base interactions energy: -224.247 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.096 local terms energy: -109.559800 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -337.832738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.155357 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -109.713 Base-Backbone interact. energy: -3.952 local terms energy: -113.621217 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -34.728 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -277.678337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.678337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.953645 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -87.479 Base-Backbone interact. energy: 0.704 local terms energy: -100.411175 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -316.073666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.073666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.150395 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.006 local terms energy: -108.762082 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -27.331 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -286.195200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.195200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.391809 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -87.150 Base-Backbone interact. energy: 0.670 local terms energy: -100.440887 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -24.874 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: 9 Temperature: 0.900000 Total energy: -384.698475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.698475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.864459 (E_RNA) where: Base-Base interactions energy: -250.589 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.674 local terms energy: -133.601222 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.363 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -400.629014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.728668 (E_RNA) where: Base-Base interactions energy: -272.674 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.013 local terms energy: -128.041607 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -41.302 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: 9 Temperature: 1.000000 Total energy: -381.509535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573113 (E_RNA) where: Base-Base interactions energy: -251.933 where: short stacking energy: -128.143 Base-Backbone interact. energy: -0.408 local terms energy: -129.232554 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -38.569 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -365.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.484452 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.495 local terms energy: -121.182685 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -33.073 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -326.055609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.055609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696880 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.267 local terms energy: -110.066063 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -341.494427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.494427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599132 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.050 local terms energy: -113.599158 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -30.593 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -345.940145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.179629 (E_RNA) where: Base-Base interactions energy: -224.590 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.300 local terms energy: -121.289846 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -325.661756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.909968 (E_RNA) where: Base-Base interactions energy: -212.227 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.136 local terms energy: -113.546126 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -32.721 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -273.776594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.776594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.830881 (E_RNA) where: Base-Base interactions energy: -188.744 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.541 local terms energy: -85.546025 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -307.902494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.207271 (E_RNA) where: Base-Base interactions energy: -210.482 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.126 local terms energy: -97.599236 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.976 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -405.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.993274 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.004 local terms energy: -139.035342 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -387.719423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.719423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853264 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -126.768 Base-Backbone interact. energy: -0.002 local terms energy: -131.700279 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.023 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -380.453710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.493399 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.026 local terms energy: -119.628453 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.317 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: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -367.820189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.820189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859756 (E_RNA) where: Base-Base interactions energy: -254.055 where: short stacking energy: -121.951 Base-Backbone interact. energy: -0.417 local terms energy: -113.388359 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -33.444 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -358.309856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.309856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.345693 (E_RNA) where: Base-Base interactions energy: -245.228 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.908 local terms energy: -112.209790 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -33.676 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -345.952776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.347182 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.882 local terms energy: -112.411330 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -28.868 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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -329.041013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.041013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.319427 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -106.663 Base-Backbone interact. energy: -1.138 local terms energy: -108.361992 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.062 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -336.025324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.419610 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -103.102 Base-Backbone interact. energy: 0.937 local terms energy: -112.994198 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -29.826 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -302.217774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.565961 (E_RNA) where: Base-Base interactions energy: -200.756 where: short stacking energy: -88.943 Base-Backbone interact. energy: 0.085 local terms energy: -101.895246 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -19.289 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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -272.096316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.504253 (E_RNA) where: Base-Base interactions energy: -177.812 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.505 local terms energy: -97.188010 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 3.408 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -401.293131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.293131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433214 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -124.846 Base-Backbone interact. energy: -1.187 local terms energy: -142.519224 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -37.041 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -401.452137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.452137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.530792 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.027 local terms energy: -136.548135 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -40.847 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -373.978041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.978041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.053289 (E_RNA) where: Base-Base interactions energy: -247.570 where: short stacking energy: -112.499 Base-Backbone interact. energy: 0.211 local terms energy: -126.694902 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -30.033 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -370.497967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527283 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.118 local terms energy: -116.818718 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -33.563 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: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -338.074821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.074821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.128893 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.500 local terms energy: -119.017194 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -28.038 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: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -355.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.577950 (E_RNA) where: Base-Base interactions energy: -236.704 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.938 local terms energy: -117.936171 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -33.357 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: 11 Temperature: 1.200000 Total energy: -331.108890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.108890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.235502 (E_RNA) where: Base-Base interactions energy: -221.024 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.505 local terms energy: -109.706755 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -28.632 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -331.543118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.879079 (E_RNA) where: Base-Base interactions energy: -222.095 where: short stacking energy: -119.415 Base-Backbone interact. energy: -0.313 local terms energy: -109.470970 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -309.078993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.078993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.649086 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.399 local terms energy: -102.309483 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -26.652 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: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -301.491667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.491667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.582625 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.192 local terms energy: -101.237851 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -27.573 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -395.805024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.805024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.916167 (E_RNA) where: Base-Base interactions energy: -265.091 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.009 local terms energy: -130.816262 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.806 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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -375.815888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.815888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975916 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.101 local terms energy: -123.744110 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -371.138786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.138786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.659943 (E_RNA) where: Base-Base interactions energy: -244.835 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.035 local terms energy: -126.789336 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -38.123 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -378.587355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.986394 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.026 local terms energy: -132.303909 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -37.170 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -352.247235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.247235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.692017 (E_RNA) where: Base-Base interactions energy: -236.821 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.091 local terms energy: -115.779725 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -29.204 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -328.246823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.246823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.544293 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.380 local terms energy: -106.347657 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -29.996 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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -341.807881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.807881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.646576 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.559 local terms energy: -110.759724 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -333.584361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.885587 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -109.057 Base-Backbone interact. energy: 1.318 local terms energy: -99.046449 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -26.253 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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -310.232647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.673880 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.174 local terms energy: -107.810578 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -27.785 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -309.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153122 (E_RNA) where: Base-Base interactions energy: -213.467 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.060 local terms energy: -96.626234 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -25.970 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -400.613726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.613726 (E_RNA) where: Base-Base interactions energy: -269.504 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.049 local terms energy: -131.060820 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -39.283 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -388.759298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.759298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.913438 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.182 local terms energy: -127.407849 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -42.050 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: 13 Temperature: 1.000000 Total energy: -360.359799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.359799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.661844 (E_RNA) where: Base-Base interactions energy: -232.154 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.060 local terms energy: -128.448092 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -373.664219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.791315 (E_RNA) where: Base-Base interactions energy: -250.209 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.002 local terms energy: -123.580491 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.253 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -366.808851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.858488 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.220 local terms energy: -115.124681 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -33.697 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -345.270839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.270839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.476207 (E_RNA) where: Base-Base interactions energy: -222.194 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.230 local terms energy: -123.051439 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -33.798 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: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -337.546390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.546390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.546390 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.211 local terms energy: -99.599677 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -29.845 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -321.998473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.998473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.103595 (E_RNA) where: Base-Base interactions energy: -216.527 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.114 local terms energy: -105.462472 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -25.373 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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -310.313749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.313749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.364704 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.047 local terms energy: -108.800114 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -27.256 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -303.472833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.707359 (E_RNA) where: Base-Base interactions energy: -200.240 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.936 local terms energy: -102.530994 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -26.638 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.794471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.794471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.997793 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.004 local terms energy: -132.991856 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -39.050 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -399.683663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.683663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745276 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.006 local terms energy: -141.790338 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.429 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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -379.343278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.648928 (E_RNA) where: Base-Base interactions energy: -254.035 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.104 local terms energy: -125.509177 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -370.329469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.329469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507898 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.399 local terms energy: -122.315774 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.826 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -345.158656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.158656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.712405 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.023 local terms energy: -113.501939 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -35.109 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -360.232160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.232160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.483695 (E_RNA) where: Base-Base interactions energy: -234.387 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.056 local terms energy: -126.040767 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -35.632 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -340.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898308 (E_RNA) where: Base-Base interactions energy: -233.247 where: short stacking energy: -100.447 Base-Backbone interact. energy: -0.351 local terms energy: -107.300697 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -29.941 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -337.741287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.741287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.137633 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -101.046 Base-Backbone interact. energy: -0.008 local terms energy: -114.463551 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -31.688 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: 14 Temperature: 1.300000 Total energy: -331.982374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.794056 (E_RNA) where: Base-Base interactions energy: -207.478 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.816 local terms energy: -124.499754 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -280.761963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.761963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.134636 (E_RNA) where: Base-Base interactions energy: -182.531 where: short stacking energy: -83.212 Base-Backbone interact. energy: 0.299 local terms energy: -98.902395 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -18.384 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: 15 Temperature: 0.900000 Total energy: -385.571443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.571443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810500 (E_RNA) where: Base-Base interactions energy: -248.713 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.081 local terms energy: -137.017167 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -385.390044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.390044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.580623 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.027 local terms energy: -134.678873 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -375.189266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.189266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463512 (E_RNA) where: Base-Base interactions energy: -246.215 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.731 local terms energy: -128.518048 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -37.663 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: 15 Temperature: 1.050000 Total energy: -372.365452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.676478 (E_RNA) where: Base-Base interactions energy: -245.613 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.136 local terms energy: -126.927280 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.691 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -361.270508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.270508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.415440 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -121.644 Base-Backbone interact. energy: -1.556 local terms energy: -118.005616 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.194 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -352.499838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.499838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.885051 (E_RNA) where: Base-Base interactions energy: -233.849 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.141 local terms energy: -118.895228 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -36.913 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -350.505678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.712256 (E_RNA) where: Base-Base interactions energy: -234.389 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.053 local terms energy: -116.270179 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -35.384 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -320.318298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.318298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.043408 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -108.945 Base-Backbone interact. energy: 0.905 local terms energy: -108.658615 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -29.390 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -319.139937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.139937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.300978 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.916 local terms energy: -102.874905 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -34.932 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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -305.786584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027283 (E_RNA) where: Base-Base interactions energy: -210.372 where: short stacking energy: -101.732 Base-Backbone interact. energy: 1.000 local terms energy: -96.655424 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.240 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -386.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633362 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.198 local terms energy: -132.658968 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -389.840175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.840175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.907994 (E_RNA) where: Base-Base interactions energy: -250.276 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.009 local terms energy: -139.623135 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -385.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501009 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.799 local terms energy: -129.342320 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.170 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: 16 Temperature: 1.050000 Total energy: -385.131777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.131777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.145196 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.032 local terms energy: -128.830711 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -39.465 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -369.737602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.853260 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -118.841 Base-Backbone interact. energy: 0.101 local terms energy: -122.656256 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -32.333 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: 16 Temperature: 1.150000 Total energy: -336.688708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132470 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -112.013 Base-Backbone interact. energy: -1.752 local terms energy: -104.377474 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -27.988 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -316.506216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732752 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -110.636 Base-Backbone interact. energy: -0.329 local terms energy: -99.129850 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -29.001 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: 16 Temperature: 1.250000 Total energy: -343.633551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.633551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775173 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.852 local terms energy: -116.530234 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -30.521 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -319.493371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.493371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077191 (E_RNA) where: Base-Base interactions energy: -204.756 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.661 local terms energy: -114.660275 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.448 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -305.207639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.207639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.842823 (E_RNA) where: Base-Base interactions energy: -213.029 where: short stacking energy: -105.175 Base-Backbone interact. energy: -1.224 local terms energy: -91.589845 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -29.248 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -396.471432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.535304 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.422 local terms energy: -138.506191 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.221 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -379.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.373731 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.789 local terms energy: -123.743146 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -32.850 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -377.039060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.039060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.160118 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.092 local terms energy: -126.012384 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.149 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -369.360962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.360962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.536313 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -113.172 Base-Backbone interact. energy: -3.200 local terms energy: -123.513163 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.590 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -359.455032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.455032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.568165 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.209 local terms energy: -118.710358 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.397 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -337.642888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.642888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.033968 (E_RNA) where: Base-Base interactions energy: -213.141 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.145 local terms energy: -124.748462 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -30.821 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -353.286451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.307412 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.194 local terms energy: -117.090984 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -31.530 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -327.605352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.168864 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.081 local terms energy: -110.419980 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -300.520593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.520593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.898827 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.156 local terms energy: -101.797091 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -300.602663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.493382 (E_RNA) where: Base-Base interactions energy: -204.214 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.001 local terms energy: -97.278975 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -399.242903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.242903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.334116 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -131.902 Base-Backbone interact. energy: -0.079 local terms energy: -137.225146 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -38.829 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -383.038913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067075 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.043 local terms energy: -124.591641 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -32.597 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -375.223198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.223198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.241658 (E_RNA) where: Base-Base interactions energy: -243.928 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.161 local terms energy: -131.152487 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -34.737 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -366.292846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.292846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.328631 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -121.870 Base-Backbone interact. energy: -0.004 local terms energy: -120.974331 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -33.588 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -366.248202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.248202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.255706 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.045 local terms energy: -122.168995 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.770 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -335.742609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.742609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.867747 (E_RNA) where: Base-Base interactions energy: -227.391 where: short stacking energy: -105.672 Base-Backbone interact. energy: -1.356 local terms energy: -107.120024 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -29.282 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -335.901590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.901590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.162829 (E_RNA) where: Base-Base interactions energy: -226.685 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.427 local terms energy: -109.050922 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -27.928 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -336.019377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.019377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339947 (E_RNA) where: Base-Base interactions energy: -219.472 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.490 local terms energy: -116.377759 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -27.573 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -315.352580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.709760 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.335 local terms energy: -102.902090 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -308.887491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.887491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.575837 (E_RNA) where: Base-Base interactions energy: -202.619 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.601 local terms energy: -106.356058 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -386.386833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.386833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.595680 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -127.533 Base-Backbone interact. energy: -1.038 local terms energy: -132.226792 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -32.318 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -372.255575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.255575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442576 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.234 local terms energy: -119.323575 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.088 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -384.995224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.999604 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.237 local terms energy: -134.086501 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -38.199 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -372.905524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.905524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.345275 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.118 local terms energy: -125.404012 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -359.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.007342 (E_RNA) where: Base-Base interactions energy: -233.319 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.175 local terms energy: -126.513949 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -349.069224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.069224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.234306 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -115.795 Base-Backbone interact. energy: -1.276 local terms energy: -113.325352 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -29.760 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -326.182715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.182715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.323962 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.300 local terms energy: -105.143779 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -30.071 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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -312.892101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.892101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.989552 (E_RNA) where: Base-Base interactions energy: -206.536 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.280 local terms energy: -106.173585 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -29.115 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -302.479104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.888788 (E_RNA) where: Base-Base interactions energy: -205.782 where: short stacking energy: -95.613 Base-Backbone interact. energy: -0.282 local terms energy: -96.824472 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -22.757 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: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -297.498355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.498355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.715055 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -97.563 Base-Backbone interact. energy: 1.310 local terms energy: -95.544947 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -21.995 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -382.973592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.973592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185870 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.022 local terms energy: -127.493794 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -382.993834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.993834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.219193 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.022 local terms energy: -129.790294 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -34.891 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -375.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.064903 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.093 local terms energy: -129.305469 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.915 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -367.696951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.696951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081771 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.031 local terms energy: -125.035720 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -34.733 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -373.637131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.637131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.868670 (E_RNA) where: Base-Base interactions energy: -249.473 where: short stacking energy: -128.960 Base-Backbone interact. energy: -1.561 local terms energy: -122.834514 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.158 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: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -350.486543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.486543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.512535 (E_RNA) where: Base-Base interactions energy: -239.567 where: short stacking energy: -119.505 Base-Backbone interact. energy: -1.224 local terms energy: -109.721476 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -32.721 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -342.958175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.958175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.214588 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -110.725 Base-Backbone interact. energy: -0.487 local terms energy: -117.055330 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.524 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -333.633643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.633643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807929 (E_RNA) where: Base-Base interactions energy: -226.063 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.070 local terms energy: -107.674965 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -312.704307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.704307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.335529 (E_RNA) where: Base-Base interactions energy: -203.295 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.808 local terms energy: -109.233275 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -304.739770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.739770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.049580 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.005 local terms energy: -99.701693 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.128 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -389.759125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.759125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.810501 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.041 local terms energy: -133.053706 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -36.743 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -379.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.127280 (E_RNA) where: Base-Base interactions energy: -252.201 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.051 local terms energy: -127.875062 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.481 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -371.702221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.702221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.803618 (E_RNA) where: Base-Base interactions energy: -243.572 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.203 local terms energy: -128.028200 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.730 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: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -366.591968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.591968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605039 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.018 local terms energy: -123.187622 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.303 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -355.436480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.885292 (E_RNA) where: Base-Base interactions energy: -245.138 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.006 local terms energy: -110.741400 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -30.478 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: 21 Temperature: 1.150000 Total energy: -336.588364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.517852 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -108.371 Base-Backbone interact. energy: 0.642 local terms energy: -111.111111 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -334.621866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.621866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.768727 (E_RNA) where: Base-Base interactions energy: -217.798 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.222 local terms energy: -116.749036 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -29.297 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -334.494702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.494702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.856531 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.115 local terms energy: -111.492457 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -330.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.401064 (E_RNA) where: Base-Base interactions energy: -219.391 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.299 local terms energy: -110.711112 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -29.696 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -291.911470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.911470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.214271 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -103.802 Base-Backbone interact. energy: 0.444 local terms energy: -84.105231 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -28.125 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -402.926022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.926022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.993051 (E_RNA) where: Base-Base interactions energy: -261.845 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.006 local terms energy: -141.142269 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -394.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123111 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.003 local terms energy: -135.555618 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -38.353 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -381.503765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.503765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.771704 (E_RNA) where: Base-Base interactions energy: -257.041 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.070 local terms energy: -124.660653 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -365.041884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.041884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.555156 (E_RNA) where: Base-Base interactions energy: -247.332 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.110 local terms energy: -118.113177 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -34.020 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -348.777383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.819190 (E_RNA) where: Base-Base interactions energy: -236.910 where: short stacking energy: -118.915 Base-Backbone interact. energy: 0.803 local terms energy: -112.712341 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -30.559 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -331.357039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.357039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881655 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.327 local terms energy: -107.772207 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -32.751 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -332.068977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.068977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.751125 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -106.686 Base-Backbone interact. energy: -1.133 local terms energy: -109.276172 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -30.398 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: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -333.584585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.696087 (E_RNA) where: Base-Base interactions energy: -225.935 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.139 local terms energy: -107.622860 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -27.496 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -308.930035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.930035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.136175 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.334 local terms energy: -108.306214 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -22.010 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: 22 Temperature: 1.350000 Total energy: -313.344485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.344485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.476291 (E_RNA) where: Base-Base interactions energy: -207.405 where: short stacking energy: -100.108 Base-Backbone interact. energy: -1.063 local terms energy: -105.007827 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -30.259 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: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -404.566295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.566295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.765841 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.010 local terms energy: -132.982816 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -40.686 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -392.939492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.196014 (E_RNA) where: Base-Base interactions energy: -255.869 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.084 local terms energy: -137.242293 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -40.229 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -368.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.835314 (E_RNA) where: Base-Base interactions energy: -252.403 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.180 local terms energy: -116.252169 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -36.390 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -378.344190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.344190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516006 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.754 local terms energy: -118.150915 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.115 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -357.808604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.808604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.914100 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.293 local terms energy: -118.493368 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -35.018 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -350.344013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.344013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.404588 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.250 local terms energy: -117.510141 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -31.577 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: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -342.684270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.155107 (E_RNA) where: Base-Base interactions energy: -224.751 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.030 local terms energy: -118.374250 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -33.150 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -350.537698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.678377 (E_RNA) where: Base-Base interactions energy: -233.086 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.152 local terms energy: -117.441204 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -35.550 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -311.758470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.045606 (E_RNA) where: Base-Base interactions energy: -206.092 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.049 local terms energy: -105.904259 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -30.617 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -316.818071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.878775 (E_RNA) where: Base-Base interactions energy: -220.936 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.099 local terms energy: -95.843652 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.900 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: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -401.007207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.007207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.053949 (E_RNA) where: Base-Base interactions energy: -258.802 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.028 local terms energy: -142.223160 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -39.345 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: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -388.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.648497 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.376 local terms energy: -129.156241 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -40.570 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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -369.714099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.714099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.976502 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.355 local terms energy: -123.623033 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -370.362345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.362345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.591451 (E_RNA) where: Base-Base interactions energy: -237.700 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.452 local terms energy: -132.439770 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -37.583 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -361.277065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.277065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.399343 (E_RNA) where: Base-Base interactions energy: -237.128 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.854 local terms energy: -123.417463 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -36.268 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -342.232386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.232386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.338328 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.017 local terms energy: -116.315408 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -31.789 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -350.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814314 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.006 local terms energy: -116.220304 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -31.262 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -323.173269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.173269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.349914 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -102.389 Base-Backbone interact. energy: 2.978 local terms energy: -104.597381 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -7.608 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -29.082 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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -320.653760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.653760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.327589 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.374 local terms energy: -102.091689 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -316.680347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.680347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.214023 (E_RNA) where: Base-Base interactions energy: -201.338 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.298 local terms energy: -115.578240 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -28.456 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -397.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.523143 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.909 local terms energy: -136.283154 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -38.340 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -373.059456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.059456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.197322 (E_RNA) where: Base-Base interactions energy: -244.028 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.593 local terms energy: -128.576223 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -32.328 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -373.560814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.560814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.633730 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -118.310 Base-Backbone interact. energy: -0.295 local terms energy: -124.364645 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -33.169 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -382.018130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044327 (E_RNA) where: Base-Base interactions energy: -258.503 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.026 local terms energy: -123.515812 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -37.739 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -359.395173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.395173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.665563 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.011 local terms energy: -112.541133 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -351.391558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.391558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.729624 (E_RNA) where: Base-Base interactions energy: -238.732 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.419 local terms energy: -112.578985 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -32.821 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -335.552419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.043092 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -100.549 Base-Backbone interact. energy: -1.103 local terms energy: -122.533820 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.896 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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -311.269291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.438058 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.293 local terms energy: -96.405565 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -29.717 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: 25 Temperature: 1.300000 Total energy: -296.830054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.830054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.691436 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -89.900 Base-Backbone interact. energy: 1.108 local terms energy: -102.054721 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -301.091858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.091858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.321775 (E_RNA) where: Base-Base interactions energy: -203.853 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.414 local terms energy: -97.054470 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -28.827 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -400.319802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.319802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.443083 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.004 local terms energy: -136.839257 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -38.799 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: 26 Temperature: 0.950000 Total energy: -384.057281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.057281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.088557 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.185 local terms energy: -126.173321 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -31.857 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -375.671557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.671557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683260 (E_RNA) where: Base-Base interactions energy: -246.791 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.756 local terms energy: -128.136783 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -34.909 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -379.737474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.737474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.903522 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.037 local terms energy: -125.341939 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -38.816 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: 26 Temperature: 1.100000 Total energy: -369.506841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731194 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.015 local terms energy: -118.399267 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -33.097 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -341.225238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.225238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475828 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.545 local terms energy: -118.477728 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -33.441 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -330.731632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.731632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.890892 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -99.065 Base-Backbone interact. energy: -0.030 local terms energy: -105.448396 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.241 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -322.728850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.728850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.468428 (E_RNA) where: Base-Base interactions energy: -216.727 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.279 local terms energy: -106.462532 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -27.524 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -319.771913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.771913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.021167 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -112.068 Base-Backbone interact. energy: 1.439 local terms energy: -105.493823 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -304.387932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.387932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.021367 (E_RNA) where: Base-Base interactions energy: -202.786 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.040 local terms energy: -102.195770 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -382.565879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.565879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575664 (E_RNA) where: Base-Base interactions energy: -244.733 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.646 local terms energy: -137.196609 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.045 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -379.462659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.501100 (E_RNA) where: Base-Base interactions energy: -251.869 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.026 local terms energy: -127.606177 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.466 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -369.152616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.208433 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -122.168 Base-Backbone interact. energy: 0.436 local terms energy: -118.231611 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -33.875 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -364.140058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.140058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.342463 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.048 local terms energy: -124.866778 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -33.489 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -360.335307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.490603 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -116.899 Base-Backbone interact. energy: -1.436 local terms energy: -115.940150 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -36.392 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -349.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.985885 (E_RNA) where: Base-Base interactions energy: -234.751 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.275 local terms energy: -114.959610 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -32.661 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -336.425196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.425196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.756892 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.017 local terms energy: -112.600116 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -27.231 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -308.581685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.119208 (E_RNA) where: Base-Base interactions energy: -208.291 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.207 local terms energy: -100.620482 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -305.755137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.755137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115817 (E_RNA) where: Base-Base interactions energy: -209.494 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.705 local terms energy: -95.917189 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -307.567050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.567050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837425 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.216 local terms energy: -100.565041 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.534 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: 28 Temperature: 0.900000 Total energy: -387.150279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.150279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.221257 (E_RNA) where: Base-Base interactions energy: -257.478 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.281 local terms energy: -129.462413 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.102 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -378.642404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.880106 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.011 local terms energy: -129.351610 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -370.563670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.563670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709880 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.110 local terms energy: -116.758898 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -34.605 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -366.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.923033 (E_RNA) where: Base-Base interactions energy: -242.318 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.056 local terms energy: -124.549147 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -34.770 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -376.215739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.215739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.304325 (E_RNA) where: Base-Base interactions energy: -261.658 where: short stacking energy: -131.036 Base-Backbone interact. energy: 0.391 local terms energy: -115.037726 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.455 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -327.709676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.709676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.744145 (E_RNA) where: Base-Base interactions energy: -222.187 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.189 local terms energy: -105.367954 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -29.606 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -343.743962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.163124 (E_RNA) where: Base-Base interactions energy: -231.918 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.495 local terms energy: -111.749230 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -32.568 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -317.779897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.121751 (E_RNA) where: Base-Base interactions energy: -206.849 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.899 local terms energy: -110.374103 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -23.313 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -323.510560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.510560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.753927 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.118 local terms energy: -104.904057 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -26.944 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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -304.320395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.320395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.333161 (E_RNA) where: Base-Base interactions energy: -197.239 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.105 local terms energy: -106.989588 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -22.440 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: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -398.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.418947 (E_RNA) where: Base-Base interactions energy: -261.541 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.017 local terms energy: -136.861302 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.886 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -379.296435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.296435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.506453 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -126.558 Base-Backbone interact. energy: -1.027 local terms energy: -126.385444 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -36.488 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -378.751913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.107877 (E_RNA) where: Base-Base interactions energy: -243.407 where: short stacking energy: -117.612 Base-Backbone interact. energy: -1.796 local terms energy: -133.905449 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -36.107 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -357.171719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.171719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.387296 (E_RNA) where: Base-Base interactions energy: -243.272 where: short stacking energy: -120.664 Base-Backbone interact. energy: -1.153 local terms energy: -112.962644 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -33.665 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -362.875801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.875801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.950130 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.078 local terms energy: -116.451351 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -32.786 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -344.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055337 (E_RNA) where: Base-Base interactions energy: -229.706 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.001 local terms energy: -115.348165 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -347.072228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.072228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264865 (E_RNA) where: Base-Base interactions energy: -223.316 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.146 local terms energy: -123.803108 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -28.967 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -331.114307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.114307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.139166 (E_RNA) where: Base-Base interactions energy: -217.602 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.080 local terms energy: -113.457070 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -25.069 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -311.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.943424 (E_RNA) where: Base-Base interactions energy: -209.511 where: short stacking energy: -102.524 Base-Backbone interact. energy: 1.301 local terms energy: -103.733496 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -23.741 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: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -304.133150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.133150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.313358 (E_RNA) where: Base-Base interactions energy: -200.475 where: short stacking energy: -90.883 Base-Backbone interact. energy: -1.181 local terms energy: -102.658157 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -21.914 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -395.382252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.409762 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.052 local terms energy: -133.203769 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -38.569 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -381.214727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314008 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.620 local terms energy: -135.159700 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -40.378 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: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -383.594931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.594931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.645976 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -128.330 Base-Backbone interact. energy: -1.185 local terms energy: -124.695439 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -36.459 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -375.761967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.761967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866494 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.747 local terms energy: -125.563531 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -347.017629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.116977 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.476 local terms energy: -110.787702 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -34.356 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -352.743218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.818465 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.189 local terms energy: -109.677145 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -34.622 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -330.487444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.506569 (E_RNA) where: Base-Base interactions energy: -217.776 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.333 local terms energy: -112.398179 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -22.862 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -311.468738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.789828 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -89.521 Base-Backbone interact. energy: 0.595 local terms energy: -113.298769 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -25.558 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -312.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.889331 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -92.308 Base-Backbone interact. energy: 0.481 local terms energy: -114.987050 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -302.181420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.181420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.803325 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -96.166 Base-Backbone interact. energy: 0.410 local terms energy: -102.247453 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.594 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -395.358423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.358423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.395351 (E_RNA) where: Base-Base interactions energy: -266.671 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.239 local terms energy: -128.485529 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -34.972 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -375.148248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.148248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.476515 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.084 local terms energy: -131.619990 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.579 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -361.862292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908083 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.258 local terms energy: -115.822595 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -27.462 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -370.887044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.095467 (E_RNA) where: Base-Base interactions energy: -249.402 where: short stacking energy: -123.998 Base-Backbone interact. energy: -1.008 local terms energy: -120.685544 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -35.519 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -362.950362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.950362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.105719 (E_RNA) where: Base-Base interactions energy: -235.926 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.233 local terms energy: -126.946520 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -30.337 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -365.004464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.197074 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.321 local terms energy: -121.509388 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -37.332 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -338.349591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891094 (E_RNA) where: Base-Base interactions energy: -221.998 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.378 local terms energy: -116.514928 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -313.334577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.334577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.384125 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.671 local terms energy: -95.788403 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -20.390 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: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -324.153382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.153382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.194619 (E_RNA) where: Base-Base interactions energy: -216.473 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.008 local terms energy: -108.713723 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -307.885460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.885460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.325476 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.154 local terms energy: -113.727672 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -28.793 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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -391.895703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106949 (E_RNA) where: Base-Base interactions energy: -254.866 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.030 local terms energy: -137.210725 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -40.452 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -380.451740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.451740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.667366 (E_RNA) where: Base-Base interactions energy: -261.529 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.252 local terms energy: -118.886208 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -33.212 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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -379.197676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.197676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.321925 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.851 local terms energy: -125.579917 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -33.371 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -365.429626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.429626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.724019 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.342 local terms energy: -130.088854 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.670 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -356.938416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.938416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.176195 (E_RNA) where: Base-Base interactions energy: -232.434 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.330 local terms energy: -124.412877 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -31.135 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: 32 Temperature: 1.150000 Total energy: -366.691893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.691893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.783409 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -126.861 Base-Backbone interact. energy: 0.116 local terms energy: -121.016339 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -35.046 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -352.444593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.645777 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.359 local terms energy: -110.430605 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -28.558 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -345.055069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.055069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.261425 (E_RNA) where: Base-Base interactions energy: -235.506 where: short stacking energy: -112.783 Base-Backbone interact. energy: 0.955 local terms energy: -110.710602 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -30.665 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -318.897626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.897626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.797008 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.113 local terms energy: -113.044124 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -310.923213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.923213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.290302 (E_RNA) where: Base-Base interactions energy: -210.371 where: short stacking energy: -101.188 Base-Backbone interact. energy: -1.125 local terms energy: -99.793574 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -31.279 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -401.744721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.744721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.039190 (E_RNA) where: Base-Base interactions energy: -267.495 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.281 local terms energy: -134.263166 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -382.880166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.880166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.417332 (E_RNA) where: Base-Base interactions energy: -263.099 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.510 local terms energy: -119.808734 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -376.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557519 (E_RNA) where: Base-Base interactions energy: -245.067 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.570 local terms energy: -130.920469 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -32.584 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -381.378075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.378075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.451290 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.190 local terms energy: -125.824520 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -346.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.803701 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.170 local terms energy: -117.681020 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -32.060 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: 33 Temperature: 1.150000 Total energy: -331.259135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.259135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.502710 (E_RNA) where: Base-Base interactions energy: -218.583 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.510 local terms energy: -112.410055 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -28.551 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -343.541660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.541660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.806978 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.182 local terms energy: -119.403285 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -32.299 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -319.734812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.734812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.046692 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -96.914 Base-Backbone interact. energy: -0.018 local terms energy: -114.741527 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -29.374 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -323.401570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.401570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.024598 (E_RNA) where: Base-Base interactions energy: -218.499 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.205 local terms energy: -105.320749 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -26.077 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -306.493162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.493162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.798819 (E_RNA) where: Base-Base interactions energy: -203.486 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.775 local terms energy: -102.538071 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -24.804 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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -399.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.194586 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.002 local terms energy: -134.616531 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.532 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: 34 Temperature: 0.950000 Total energy: -396.970657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.970657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.070600 (E_RNA) where: Base-Base interactions energy: -266.816 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.927 local terms energy: -129.327600 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.636 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -374.438841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.438841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526449 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.064 local terms energy: -122.054829 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -35.196 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -372.182095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.338278 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -121.980 Base-Backbone interact. energy: -1.575 local terms energy: -125.930347 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -33.774 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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -359.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.543354 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.771 local terms energy: -115.460573 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -31.470 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -344.172531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.172531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.285925 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.467 local terms energy: -115.433599 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -31.934 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -333.607283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.727862 (E_RNA) where: Base-Base interactions energy: -222.158 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.179 local terms energy: -111.390842 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -33.591 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -320.091028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.091028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.369039 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.410 local terms energy: -101.274325 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -25.341 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -317.979823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.081412 (E_RNA) where: Base-Base interactions energy: -205.266 where: short stacking energy: -110.762 Base-Backbone interact. energy: -0.794 local terms energy: -112.020957 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -32.480 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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -320.341730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.341730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.031135 (E_RNA) where: Base-Base interactions energy: -217.331 where: short stacking energy: -108.110 Base-Backbone interact. energy: 0.758 local terms energy: -104.457940 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -398.331670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.331670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.540301 (E_RNA) where: Base-Base interactions energy: -260.574 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.165 local terms energy: -137.800570 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -37.701 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -394.667563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.667563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.686098 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.288 local terms energy: -128.864505 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.981 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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -384.338647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.338647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.602833 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.363 local terms energy: -130.626513 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -35.359 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -371.798642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.853165 (E_RNA) where: Base-Base interactions energy: -252.521 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.174 local terms energy: -119.158022 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.356 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -361.647642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.647642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.703373 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.903 local terms energy: -115.660558 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -32.064 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: 35 Temperature: 1.150000 Total energy: -333.727057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.727057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.785274 (E_RNA) where: Base-Base interactions energy: -214.273 where: short stacking energy: -95.479 Base-Backbone interact. energy: 0.207 local terms energy: -119.719559 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.928 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -335.106119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.106119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.406420 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -110.858 Base-Backbone interact. energy: 1.116 local terms energy: -116.659344 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -334.547101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708393 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.001 local terms energy: -115.003602 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -34.304 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -303.544130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.544130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.689079 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.221 local terms energy: -96.316428 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -25.460 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -300.540254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.540254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.838198 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.165 local terms energy: -97.197734 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -29.129 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -396.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.995004 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.469 local terms energy: -136.782076 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.734 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -381.847881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.847881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.068696 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.096 local terms energy: -129.698699 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -32.927 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: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -375.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.441350 (E_RNA) where: Base-Base interactions energy: -249.496 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.268 local terms energy: -125.677783 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -34.917 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -368.879349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.879349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.101802 (E_RNA) where: Base-Base interactions energy: -238.808 where: short stacking energy: -117.487 Base-Backbone interact. energy: 0.729 local terms energy: -131.022705 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -360.948978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184911 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.951 local terms energy: -117.336615 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -34.353 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -370.621879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.724408 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.620 local terms energy: -128.755326 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.278 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: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -344.887751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.988801 (E_RNA) where: Base-Base interactions energy: -227.512 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.001 local terms energy: -117.475903 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -30.503 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -335.490287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.490287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680938 (E_RNA) where: Base-Base interactions energy: -219.081 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.028 local terms energy: -116.571811 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -32.506 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -316.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.590147 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.194 local terms energy: -114.473590 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -28.073 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: 36 Temperature: 1.350000 Total energy: -299.413975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.413975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.719190 (E_RNA) where: Base-Base interactions energy: -196.547 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.656 local terms energy: -102.515612 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.434 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -392.172135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.172135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.348282 (E_RNA) where: Base-Base interactions energy: -258.089 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.005 local terms energy: -134.254794 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -35.283 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -389.052185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.052185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300027 (E_RNA) where: Base-Base interactions energy: -261.081 where: short stacking energy: -127.207 Base-Backbone interact. energy: -1.550 local terms energy: -126.668240 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -34.683 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -374.206293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.206293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.219121 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.020 local terms energy: -120.784146 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.168 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -353.939479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.939479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.945184 (E_RNA) where: Base-Base interactions energy: -241.229 where: short stacking energy: -119.718 Base-Backbone interact. energy: 0.174 local terms energy: -112.889958 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -33.772 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -357.430644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.430644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.057758 (E_RNA) where: Base-Base interactions energy: -249.993 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.116 local terms energy: -107.947985 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -343.558825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.558825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880451 (E_RNA) where: Base-Base interactions energy: -216.643 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.773 local terms energy: -126.464679 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.222 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -338.080877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.080877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.478699 (E_RNA) where: Base-Base interactions energy: -219.568 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.162 local terms energy: -118.748901 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -35.329 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -331.213487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.213487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503960 (E_RNA) where: Base-Base interactions energy: -212.107 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.589 local terms energy: -118.808058 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -314.668864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.668864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766613 (E_RNA) where: Base-Base interactions energy: -208.620 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.460 local terms energy: -105.686636 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -32.530 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -308.154796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.154796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.490118 (E_RNA) where: Base-Base interactions energy: -209.346 where: short stacking energy: -98.858 Base-Backbone interact. energy: -0.224 local terms energy: -98.920801 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -26.720 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -395.412862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.412862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.419847 (E_RNA) where: Base-Base interactions energy: -264.204 where: short stacking energy: -131.304 Base-Backbone interact. energy: -1.631 local terms energy: -129.584862 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -38.385 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -386.173378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.173378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.280265 (E_RNA) where: Base-Base interactions energy: -259.338 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.432 local terms energy: -126.510145 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -39.626 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -364.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.076021 (E_RNA) where: Base-Base interactions energy: -232.272 where: short stacking energy: -122.414 Base-Backbone interact. energy: -1.979 local terms energy: -130.824812 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -37.036 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -377.479339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.479339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.493048 (E_RNA) where: Base-Base interactions energy: -246.388 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.919 local terms energy: -130.185858 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -36.046 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -345.031755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.221046 (E_RNA) where: Base-Base interactions energy: -222.866 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.383 local terms energy: -121.972227 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -30.275 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -352.344933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.344933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.848547 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -112.011 Base-Backbone interact. energy: -0.092 local terms energy: -113.670968 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -31.994 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -347.225839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.225839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.321996 (E_RNA) where: Base-Base interactions energy: -232.761 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.249 local terms energy: -114.311573 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -35.654 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -332.843312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.843312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249790 (E_RNA) where: Base-Base interactions energy: -228.598 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.079 local terms energy: -104.572800 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.652 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -318.457651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.457651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.828423 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.213 local terms energy: -104.852237 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -30.805 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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -312.485010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.485010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.636696 (E_RNA) where: Base-Base interactions energy: -205.509 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.005 local terms energy: -107.122192 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -27.836 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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -405.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.126397 (E_RNA) where: Base-Base interactions energy: -268.192 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.647 local terms energy: -136.287181 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -371.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.738906 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -126.358 Base-Backbone interact. energy: -3.275 local terms energy: -124.348139 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.114 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -383.995942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.995942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.344285 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -126.000 Base-Backbone interact. energy: 0.412 local terms energy: -133.439052 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -372.462451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.462451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.563320 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.495 local terms energy: -122.330812 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.318 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: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -343.034615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.034615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.273601 (E_RNA) where: Base-Base interactions energy: -221.934 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.316 local terms energy: -121.023640 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -32.776 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -352.622281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.622281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824783 (E_RNA) where: Base-Base interactions energy: -231.891 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.313 local terms energy: -120.620596 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -33.209 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -352.377183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.377183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.885017 (E_RNA) where: Base-Base interactions energy: -235.307 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.251 local terms energy: -117.326667 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -32.532 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -314.916962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944607 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.050 local terms energy: -111.998060 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -26.122 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -320.596096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.596096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.808172 (E_RNA) where: Base-Base interactions energy: -208.374 where: short stacking energy: -102.733 Base-Backbone interact. energy: -1.246 local terms energy: -111.188263 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.125 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: 39 Temperature: 1.350000 Total energy: -327.362801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.362801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.585703 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.075 local terms energy: -101.796351 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -25.163 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -394.839948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.839948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865199 (E_RNA) where: Base-Base interactions energy: -255.055 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.006 local terms energy: -139.804211 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.973 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -386.320541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.320541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.527942 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -120.594 Base-Backbone interact. energy: -1.802 local terms energy: -132.134650 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -393.015658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.015658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269309 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -129.370 Base-Backbone interact. energy: -1.393 local terms energy: -132.203499 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -373.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.877944 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.757 local terms energy: -117.075763 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -344.915889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.915889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.198870 (E_RNA) where: Base-Base interactions energy: -224.906 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.826 local terms energy: -119.466543 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.994 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -337.902997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.902997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.310177 (E_RNA) where: Base-Base interactions energy: -227.138 where: short stacking energy: -107.843 Base-Backbone interact. energy: -0.391 local terms energy: -110.781315 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -31.647 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: 40 Temperature: 1.200000 Total energy: -345.334381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.334381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.819680 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.152 local terms energy: -111.110989 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -33.842 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -320.162060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.565423 (E_RNA) where: Base-Base interactions energy: -221.501 where: short stacking energy: -94.988 Base-Backbone interact. energy: 0.510 local terms energy: -99.574344 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -24.288 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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -335.938611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.938611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.072932 (E_RNA) where: Base-Base interactions energy: -228.222 where: short stacking energy: -108.229 Base-Backbone interact. energy: -1.383 local terms energy: -106.468530 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -31.368 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -314.629324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.629324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.173547 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.389 local terms energy: -102.986637 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -393.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.441765 (E_RNA) where: Base-Base interactions energy: -268.512 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.021 local terms energy: -124.909382 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -36.020 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -386.849447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.849447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949257 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.598 local terms energy: -139.241240 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.066 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -361.951847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.951847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.991489 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.686 local terms energy: -117.017398 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -31.849 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: 41 Temperature: 1.050000 Total energy: -380.704986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.704986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093095 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.283 local terms energy: -130.586382 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.881 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -342.489931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.489931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.849975 (E_RNA) where: Base-Base interactions energy: -234.183 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.109 local terms energy: -108.557877 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -29.518 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -337.563442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.563442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692119 (E_RNA) where: Base-Base interactions energy: -221.479 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.230 local terms energy: -115.983837 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -32.445 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -339.523572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.718536 (E_RNA) where: Base-Base interactions energy: -220.790 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.453 local terms energy: -118.474752 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -32.243 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -329.174613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.174613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.386559 (E_RNA) where: Base-Base interactions energy: -224.111 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.327 local terms energy: -104.949475 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -26.322 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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -286.182037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.340811 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.147 local terms energy: -105.767313 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -334.110339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302371 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.225 local terms energy: -117.672131 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -31.493 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -401.738541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.738541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.982824 (E_RNA) where: Base-Base interactions energy: -268.561 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.244 local terms energy: -133.177705 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -37.367 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -389.954088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.008268 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.287 local terms energy: -128.320757 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -34.528 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -380.720251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.808689 (E_RNA) where: Base-Base interactions energy: -244.950 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.261 local terms energy: -135.597110 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -38.346 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -363.410543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.410543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559718 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.300 local terms energy: -114.933974 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -35.959 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -351.821357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.821357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457321 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.667 local terms energy: -120.234387 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -351.787922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.130976 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.396 local terms energy: -111.268336 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -34.274 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -347.356740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.356740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.382842 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.342 local terms energy: -118.523299 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -29.653 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -343.780577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.780577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.037040 (E_RNA) where: Base-Base interactions energy: -231.562 where: short stacking energy: -120.634 Base-Backbone interact. energy: -1.406 local terms energy: -111.069575 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -315.216935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.216935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.443277 (E_RNA) where: Base-Base interactions energy: -209.310 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.697 local terms energy: -105.436819 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -28.939 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: 42 Temperature: 1.350000 Total energy: -319.806381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.153438 (E_RNA) where: Base-Base interactions energy: -213.328 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.074 local terms energy: -106.750895 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -31.893 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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -395.206342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.288793 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.039 local terms energy: -124.929119 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -35.266 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: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -391.758485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.884340 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.125 local terms energy: -131.443169 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -36.595 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -376.986619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990135 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.052 local terms energy: -118.364136 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -34.566 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -364.280823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.280823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.602162 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.217 local terms energy: -122.607539 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -343.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.835085 (E_RNA) where: Base-Base interactions energy: -235.586 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.008 local terms energy: -108.241119 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -32.631 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -353.490322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.560912 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -115.129 Base-Backbone interact. energy: 1.058 local terms energy: -120.787862 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -31.558 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -336.133410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.707615 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.079 local terms energy: -115.528597 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -317.608933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.038508 (E_RNA) where: Base-Base interactions energy: -208.813 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.059 local terms energy: -109.166293 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.101 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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -318.084944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.084944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.503034 (E_RNA) where: Base-Base interactions energy: -219.047 where: short stacking energy: -99.925 Base-Backbone interact. energy: -1.261 local terms energy: -98.195311 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -30.392 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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -314.352970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641531 (E_RNA) where: Base-Base interactions energy: -202.024 where: short stacking energy: -104.226 Base-Backbone interact. energy: -1.288 local terms energy: -111.328991 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -32.141 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -398.562786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.562786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.852537 (E_RNA) where: Base-Base interactions energy: -265.344 where: short stacking energy: -132.757 Base-Backbone interact. energy: -2.040 local terms energy: -131.469125 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -40.597 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -387.409566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.409566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.656234 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.004 local terms energy: -132.887005 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -381.400220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.400220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.672882 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.019 local terms energy: -125.358857 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -37.568 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -374.792998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.792998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.841993 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.846 local terms energy: -121.620287 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -34.730 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -363.874902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.874902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.113742 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.991 local terms energy: -115.831281 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -32.194 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: 44 Temperature: 1.150000 Total energy: -345.756211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.756211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.210158 (E_RNA) where: Base-Base interactions energy: -231.962 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.103 local terms energy: -114.145542 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -351.375806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.375806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.817409 (E_RNA) where: Base-Base interactions energy: -230.174 where: short stacking energy: -119.620 Base-Backbone interact. energy: 0.535 local terms energy: -122.178797 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -33.757 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -307.425339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.425339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.499776 (E_RNA) where: Base-Base interactions energy: -201.781 where: short stacking energy: -96.347 Base-Backbone interact. energy: 1.315 local terms energy: -107.033598 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -29.443 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -308.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.097776 (E_RNA) where: Base-Base interactions energy: -207.070 where: short stacking energy: -102.772 Base-Backbone interact. energy: -0.274 local terms energy: -101.753758 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -30.194 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -312.822918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.822918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.180690 (E_RNA) where: Base-Base interactions energy: -210.965 where: short stacking energy: -100.344 Base-Backbone interact. energy: -0.907 local terms energy: -101.308956 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -28.491 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -386.267677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375370 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.104 local terms energy: -131.416741 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.007 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -389.607746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.607746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758489 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.025 local terms energy: -129.058208 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -37.406 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: 45 Temperature: 1.000000 Total energy: -380.182259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.182259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438482 (E_RNA) where: Base-Base interactions energy: -252.503 where: short stacking energy: -121.951 Base-Backbone interact. energy: -2.590 local terms energy: -125.345650 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.814 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -377.024613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.211629 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -123.837 Base-Backbone interact. energy: -2.012 local terms energy: -127.429547 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -33.923 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -363.814581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.935918 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.414 local terms energy: -120.513223 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -32.237 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -332.906417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.906417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.042625 (E_RNA) where: Base-Base interactions energy: -233.956 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.085 local terms energy: -99.002384 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.807 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -329.151974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.170551 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -108.984 Base-Backbone interact. energy: 1.322 local terms energy: -107.888878 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -27.432 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -325.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.554753 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.126 local terms energy: -107.846468 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -29.124 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -325.653017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.171109 (E_RNA) where: Base-Base interactions energy: -212.704 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.790 local terms energy: -112.677568 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -309.957980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.957980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.396021 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.289 local terms energy: -98.095817 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -26.451 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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -394.183846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.183846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.326039 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -128.976 Base-Backbone interact. energy: -0.578 local terms energy: -133.460804 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -36.645 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -377.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.750727 (E_RNA) where: Base-Base interactions energy: -247.612 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.294 local terms energy: -129.844076 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -32.199 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -376.615664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.615664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.944367 (E_RNA) where: Base-Base interactions energy: -241.150 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.568 local terms energy: -135.226823 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -367.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.279022 (E_RNA) where: Base-Base interactions energy: -255.897 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.085 local terms energy: -112.297242 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -360.782320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.782320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.825857 (E_RNA) where: Base-Base interactions energy: -238.894 where: short stacking energy: -118.787 Base-Backbone interact. energy: 3.918 local terms energy: -125.850718 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.381 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: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -342.802944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.802944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.208676 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.002 local terms energy: -113.602664 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -320.320357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.320357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.627951 (E_RNA) where: Base-Base interactions energy: -208.713 where: short stacking energy: -100.166 Base-Backbone interact. energy: -1.251 local terms energy: -110.664441 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -31.395 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -331.880030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.880030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.135444 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.152 local terms energy: -106.865998 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -29.587 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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -312.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077682 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.705 local terms energy: -105.751615 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -25.797 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -323.585683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.585683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.697601 (E_RNA) where: Base-Base interactions energy: -211.089 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.475 local terms energy: -112.133214 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -24.109 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -396.580379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.691166 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.001 local terms energy: -133.246717 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -38.759 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -386.673376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779481 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.015 local terms energy: -126.739971 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.795 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -379.434090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.469352 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.263 local terms energy: -126.347000 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -35.811 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -370.635435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.635435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.864431 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.003 local terms energy: -127.851316 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -35.549 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -380.437280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.437280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590006 (E_RNA) where: Base-Base interactions energy: -250.176 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.805 local terms energy: -129.608985 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.544 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -327.790813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.790813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.162139 (E_RNA) where: Base-Base interactions energy: -215.466 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.064 local terms energy: -112.632398 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -29.413 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -351.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.733187 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.004 local terms energy: -115.097875 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -36.736 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -345.042889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.182863 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.249 local terms energy: -120.082658 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -31.314 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -300.683328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.683328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.017487 (E_RNA) where: Base-Base interactions energy: -197.014 where: short stacking energy: -94.492 Base-Backbone interact. energy: -1.419 local terms energy: -102.583890 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.585 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -306.668522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.668522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.427511 (E_RNA) where: Base-Base interactions energy: -209.850 where: short stacking energy: -110.522 Base-Backbone interact. energy: -1.297 local terms energy: -96.280377 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -27.012 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -396.649119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.794049 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.081 local terms energy: -135.491456 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -379.078498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.250731 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.019 local terms energy: -130.693523 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -33.897 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: 48 Temperature: 1.000000 Total energy: -381.971082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.971082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115628 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.070 local terms energy: -125.821088 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -35.991 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -360.029861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068068 (E_RNA) where: Base-Base interactions energy: -240.012 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.215 local terms energy: -119.840894 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.490 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -347.279865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.279865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.672436 (E_RNA) where: Base-Base interactions energy: -230.097 where: short stacking energy: -116.570 Base-Backbone interact. energy: 0.179 local terms energy: -117.755198 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -346.960890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.960890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.216150 (E_RNA) where: Base-Base interactions energy: -228.732 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.105 local terms energy: -118.378425 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -36.679 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -351.445551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.445551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.567091 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.017 local terms energy: -125.889997 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -38.663 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -327.191179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.191179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639319 (E_RNA) where: Base-Base interactions energy: -212.035 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.239 local terms energy: -115.364890 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -29.062 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -321.611086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.611086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940529 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.197 local terms energy: -110.934345 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.785 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -308.745289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.745289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.820535 (E_RNA) where: Base-Base interactions energy: -203.016 where: short stacking energy: -88.160 Base-Backbone interact. energy: -0.146 local terms energy: -105.658348 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -25.805 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -393.213792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.213792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519865 (E_RNA) where: Base-Base interactions energy: -265.348 where: short stacking energy: -129.101 Base-Backbone interact. energy: -0.003 local terms energy: -128.169093 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -36.990 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -378.782192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.782192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.988158 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.913 local terms energy: -127.703636 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -34.413 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -375.964535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.964535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.094708 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.867 local terms energy: -127.187845 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -38.515 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -359.013275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.264196 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.002 local terms energy: -111.170070 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -33.139 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -346.594403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.594403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.687746 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.733 local terms energy: -118.498115 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -30.458 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -353.677818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.677818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143210 (E_RNA) where: Base-Base interactions energy: -235.154 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.006 local terms energy: -118.982849 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -32.985 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -344.954494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.954494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.352084 (E_RNA) where: Base-Base interactions energy: -233.462 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.236 local terms energy: -111.654335 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -33.337 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -316.130729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.303438 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -107.217 Base-Backbone interact. energy: -1.121 local terms energy: -100.674909 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -320.239056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.239056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.437903 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.457 local terms energy: -101.123206 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -28.283 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -296.386511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.386511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.432141 (E_RNA) where: Base-Base interactions energy: -201.869 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.513 local terms energy: -94.050489 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -23.212 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: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -399.030402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.523936 (E_RNA) where: Base-Base interactions energy: -266.361 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.048 local terms energy: -133.115303 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -387.766626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.114863 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.043 local terms energy: -136.196036 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -39.655 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -387.162714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.162714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.310715 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -123.397 Base-Backbone interact. energy: -2.523 local terms energy: -130.441385 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -34.122 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: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -371.875330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.098211 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.448 local terms energy: -125.622761 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.644 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -359.344113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.344113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.387804 (E_RNA) where: Base-Base interactions energy: -239.970 where: short stacking energy: -118.867 Base-Backbone interact. energy: 1.560 local terms energy: -120.977144 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -31.440 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -347.992967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.992967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.285756 (E_RNA) where: Base-Base interactions energy: -234.078 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.300 local terms energy: -113.907699 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -31.066 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -319.689559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.689559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228800 (E_RNA) where: Base-Base interactions energy: -207.559 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.062 local terms energy: -112.608233 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -30.175 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -319.366485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.366485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.722894 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -102.382 Base-Backbone interact. energy: -1.797 local terms energy: -101.382008 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -29.318 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -326.293868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.293868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.345008 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.464 local terms energy: -102.930571 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -31.694 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: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -321.957755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.957755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227366 (E_RNA) where: Base-Base interactions energy: -226.027 where: short stacking energy: -114.169 Base-Backbone interact. energy: -0.151 local terms energy: -96.049566 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -31.123 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -390.353242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.353242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.427453 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.304 local terms energy: -134.389134 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -34.057 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: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -386.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476202 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -132.228 Base-Backbone interact. energy: 0.108 local terms energy: -131.616242 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.048 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: 51 Temperature: 1.000000 Total energy: -379.397269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.397269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.546908 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.140 local terms energy: -129.730204 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -35.858 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: 51 Temperature: 1.050000 Total energy: -382.646322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.646322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.701729 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.004 local terms energy: -123.353161 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -35.604 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -390.086267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.086267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.128100 (E_RNA) where: Base-Base interactions energy: -263.416 where: short stacking energy: -127.644 Base-Backbone interact. energy: -0.728 local terms energy: -125.983793 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.252 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -337.286009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.761591 (E_RNA) where: Base-Base interactions energy: -223.135 where: short stacking energy: -107.628 Base-Backbone interact. energy: -1.239 local terms energy: -113.387213 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -26.920 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -342.535856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.535856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.649860 (E_RNA) where: Base-Base interactions energy: -242.475 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.891 local terms energy: -99.283236 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -33.139 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -340.520810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.520810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.662434 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.322 local terms energy: -115.653524 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -29.448 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: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -312.054678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.054678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275765 (E_RNA) where: Base-Base interactions energy: -213.497 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.500 local terms energy: -98.278233 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -24.813 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -319.452677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.645936 (E_RNA) where: Base-Base interactions energy: -217.558 where: short stacking energy: -107.003 Base-Backbone interact. energy: -2.095 local terms energy: -99.992446 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -28.750 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -408.372512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.372512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.436088 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.168 local terms energy: -132.644927 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.757 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -391.471785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.471785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.566256 (E_RNA) where: Base-Base interactions energy: -254.971 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.892 local terms energy: -135.703480 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.877 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -382.310462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883861 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.007 local terms energy: -125.917732 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -361.889500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.889500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.313346 (E_RNA) where: Base-Base interactions energy: -238.096 where: short stacking energy: -119.169 Base-Backbone interact. energy: -1.012 local terms energy: -123.205688 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.060 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: 52 Temperature: 1.100000 Total energy: -349.558983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.558983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.940078 (E_RNA) where: Base-Base interactions energy: -238.060 where: short stacking energy: -107.816 Base-Backbone interact. energy: -1.551 local terms energy: -110.328474 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -28.124 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -362.168229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.594670 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.051 local terms energy: -120.145334 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -349.114531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.114531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.253603 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.802 local terms energy: -115.976425 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -329.194485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.479653 (E_RNA) where: Base-Base interactions energy: -223.584 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.899 local terms energy: -104.996878 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -33.484 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -322.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.725745 (E_RNA) where: Base-Base interactions energy: -220.171 where: short stacking energy: -96.405 Base-Backbone interact. energy: 0.869 local terms energy: -104.424017 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -305.079487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.079487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.235919 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.165 local terms energy: -109.519972 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -24.874 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -402.021266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.021266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.094559 (E_RNA) where: Base-Base interactions energy: -267.078 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.298 local terms energy: -134.719133 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.845 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -386.948081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.948081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958349 (E_RNA) where: Base-Base interactions energy: -258.298 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.477 local terms energy: -128.183179 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -35.010 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -385.665196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.665196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.986499 (E_RNA) where: Base-Base interactions energy: -256.581 where: short stacking energy: -126.480 Base-Backbone interact. energy: 0.244 local terms energy: -129.650148 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -35.300 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -352.246135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.246135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.295391 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -111.579 Base-Backbone interact. energy: -1.551 local terms energy: -117.989359 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.633 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -355.730826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.281886 (E_RNA) where: Base-Base interactions energy: -242.860 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.417 local terms energy: -113.004756 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -31.137 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -346.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.459345 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.122 local terms energy: -115.949856 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -31.026 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: 53 Temperature: 1.200000 Total energy: -320.830059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.830059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.917093 (E_RNA) where: Base-Base interactions energy: -210.718 where: short stacking energy: -96.701 Base-Backbone interact. energy: -0.065 local terms energy: -110.133995 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -29.107 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -341.839106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.839106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.961838 (E_RNA) where: Base-Base interactions energy: -229.957 where: short stacking energy: -107.228 Base-Backbone interact. energy: -0.068 local terms energy: -111.937042 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -26.252 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -330.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.124347 (E_RNA) where: Base-Base interactions energy: -217.038 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.123 local terms energy: -113.963207 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.341 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -320.881686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297966 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -103.187 Base-Backbone interact. energy: 0.081 local terms energy: -108.847837 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -33.219 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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -406.140414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.140414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.251138 (E_RNA) where: Base-Base interactions energy: -268.657 where: short stacking energy: -134.906 Base-Backbone interact. energy: -1.385 local terms energy: -136.209071 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -40.138 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -389.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.356047 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.094 local terms energy: -131.895417 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -37.276 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -373.177497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.177497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.280458 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.011 local terms energy: -134.524744 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -354.982755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.168590 (E_RNA) where: Base-Base interactions energy: -231.324 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.040 local terms energy: -123.804857 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -32.416 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -347.853835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.853835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.070741 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.303 local terms energy: -115.937661 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -32.817 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: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -333.750718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.750718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838434 (E_RNA) where: Base-Base interactions energy: -221.959 where: short stacking energy: -114.449 Base-Backbone interact. energy: 0.367 local terms energy: -112.246960 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -34.896 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -330.587847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.587847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000919 (E_RNA) where: Base-Base interactions energy: -219.697 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.172 local terms energy: -111.132135 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -30.331 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -317.197398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.462843 (E_RNA) where: Base-Base interactions energy: -214.789 where: short stacking energy: -101.619 Base-Backbone interact. energy: -0.123 local terms energy: -102.550636 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -25.878 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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -309.986568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.986568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.995084 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -99.170 Base-Backbone interact. energy: 0.782 local terms energy: -105.250266 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -298.196845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.196845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651654 (E_RNA) where: Base-Base interactions energy: -199.853 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.188 local terms energy: -98.610672 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -25.332 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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -394.685063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.685063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.974053 (E_RNA) where: Base-Base interactions energy: -259.212 where: short stacking energy: -130.631 Base-Backbone interact. energy: -1.283 local terms energy: -134.479078 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.903 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -398.776727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.776727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.784809 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.080 local terms energy: -129.471604 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -40.923 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -393.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.246697 (E_RNA) where: Base-Base interactions energy: -260.349 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.028 local terms energy: -132.869423 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.245 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -369.051171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.051171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068881 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.600 local terms energy: -120.225983 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -30.785 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -351.739570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.739570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.800419 (E_RNA) where: Base-Base interactions energy: -232.280 where: short stacking energy: -109.399 Base-Backbone interact. energy: 1.072 local terms energy: -120.592461 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -32.598 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -357.125788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.431358 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.528 local terms energy: -122.492014 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -33.239 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -325.991864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.991864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.074885 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.073 local terms energy: -104.926314 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -25.968 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -332.397438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.970223 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -100.683 Base-Backbone interact. energy: 0.193 local terms energy: -107.296105 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -29.066 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -307.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.445197 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.053 local terms energy: -93.929054 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -1.728 tors. eta vs tors. theta energy: -30.383 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -299.662838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.040643 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -97.559 Base-Backbone interact. energy: 1.857 local terms energy: -99.707408 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -27.628 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -399.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.534318 (E_RNA) where: Base-Base interactions energy: -260.774 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.884 local terms energy: -137.876577 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -37.291 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: 56 Temperature: 0.950000 Total energy: -384.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027960 (E_RNA) where: Base-Base interactions energy: -253.147 where: short stacking energy: -130.741 Base-Backbone interact. energy: -1.955 local terms energy: -129.925894 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -39.101 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -383.671890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.671890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.775391 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.536 local terms energy: -134.276871 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -353.142087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.142087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.246114 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.008 local terms energy: -121.487890 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.255 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -358.004417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.004417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.197173 (E_RNA) where: Base-Base interactions energy: -243.997 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.428 local terms energy: -113.772344 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.030 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -346.231546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.231546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609705 (E_RNA) where: Base-Base interactions energy: -236.549 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.576 local terms energy: -109.485381 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -351.360926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.360926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.463736 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -115.117 Base-Backbone interact. energy: -1.278 local terms energy: -102.661056 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -33.351 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: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -331.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.142438 (E_RNA) where: Base-Base interactions energy: -224.418 where: short stacking energy: -105.531 Base-Backbone interact. energy: 0.180 local terms energy: -106.904544 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -27.199 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -310.610981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.610981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.874100 (E_RNA) where: Base-Base interactions energy: -196.455 where: short stacking energy: -101.960 Base-Backbone interact. energy: -0.132 local terms energy: -114.287485 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -29.685 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -308.733207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.733207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.409271 (E_RNA) where: Base-Base interactions energy: -204.654 where: short stacking energy: -101.215 Base-Backbone interact. energy: 1.098 local terms energy: -105.853686 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -391.156055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.156055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.554726 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.990 local terms energy: -136.318712 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.391 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -396.640927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.645024 (E_RNA) where: Base-Base interactions energy: -267.343 where: short stacking energy: -139.891 Base-Backbone interact. energy: -2.277 local terms energy: -127.025067 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -41.193 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -372.571609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.571609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721676 (E_RNA) where: Base-Base interactions energy: -242.907 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.121 local terms energy: -129.693386 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.673 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: 57 Temperature: 1.050000 Total energy: -370.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.692440 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.914 local terms energy: -125.829840 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -345.009694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.009694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.157062 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.009 local terms energy: -113.551960 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -352.616597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.616597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733116 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.303 local terms energy: -121.511405 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.398 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -331.642991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.642991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.111710 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.050 local terms energy: -108.389004 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -25.658 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -332.466201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.466201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756920 (E_RNA) where: Base-Base interactions energy: -219.297 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.925 local terms energy: -112.535219 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -31.769 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -316.388897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.388897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.617197 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.054 local terms energy: -99.419428 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -25.577 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -320.821563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.821563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.188073 (E_RNA) where: Base-Base interactions energy: -210.265 where: short stacking energy: -105.553 Base-Backbone interact. energy: -1.585 local terms energy: -109.337984 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -35.145 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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -387.811406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.811406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.070153 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.369 local terms energy: -123.956190 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -388.410031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.410031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455263 (E_RNA) where: Base-Base interactions energy: -258.050 where: short stacking energy: -122.889 Base-Backbone interact. energy: -3.714 local terms energy: -126.691778 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -37.683 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -368.607660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.607660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.138896 (E_RNA) where: Base-Base interactions energy: -238.650 where: short stacking energy: -120.628 Base-Backbone interact. energy: 0.112 local terms energy: -130.600453 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -370.220169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.220169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.306510 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.086 local terms energy: -118.212479 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -39.064 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -345.879462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.879462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259656 (E_RNA) where: Base-Base interactions energy: -229.138 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.121 local terms energy: -117.001041 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -27.558 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -345.959534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.959534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.272392 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.285 local terms energy: -106.051415 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -29.699 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -335.220872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.220872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.394126 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -102.991 Base-Backbone interact. energy: 0.433 local terms energy: -118.416260 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -32.034 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -331.477544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.477544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.687185 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.232 local terms energy: -105.777232 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -30.677 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: 58 Temperature: 1.300000 Total energy: -330.922646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.313655 (E_RNA) where: Base-Base interactions energy: -220.397 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.359 local terms energy: -110.556859 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -35.542 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -311.279288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.450169 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -90.652 Base-Backbone interact. energy: -0.170 local terms energy: -107.604487 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -29.373 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -381.886410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.886410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.036962 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -130.468 Base-Backbone interact. energy: -3.077 local terms energy: -128.563584 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -387.753376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.753376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.903314 (E_RNA) where: Base-Base interactions energy: -251.080 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.911 local terms energy: -135.912451 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -38.005 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -384.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.462694 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.014 local terms energy: -131.423460 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -370.990889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.990889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.100514 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.015 local terms energy: -115.918523 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -365.823348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.823348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901417 (E_RNA) where: Base-Base interactions energy: -241.392 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.241 local terms energy: -124.268054 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.271 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -354.517843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.517843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.614277 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -119.553 Base-Backbone interact. energy: 1.022 local terms energy: -116.384522 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.128 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -329.982449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.982449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.097759 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -109.837 Base-Backbone interact. energy: -1.006 local terms energy: -104.877605 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -32.564 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -329.668128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747952 (E_RNA) where: Base-Base interactions energy: -214.805 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.760 local terms energy: -115.702921 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -31.211 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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -326.587655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.587655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.884154 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.084 local terms energy: -100.912839 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -27.892 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -327.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.605805 (E_RNA) where: Base-Base interactions energy: -217.785 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.905 local terms energy: -108.915476 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -28.942 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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -400.642754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.642754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.686520 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.239 local terms energy: -129.956356 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -37.154 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -391.350622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.464814 (E_RNA) where: Base-Base interactions energy: -264.363 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.028 local terms energy: -127.073533 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -39.906 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -376.740736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.740736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.778396 (E_RNA) where: Base-Base interactions energy: -246.394 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.340 local terms energy: -130.043659 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -32.632 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: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -363.447294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.447294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.588250 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.077 local terms energy: -126.763687 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -362.699759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.699759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.874279 (E_RNA) where: Base-Base interactions energy: -241.825 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.105 local terms energy: -120.944043 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -28.856 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -337.858121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.900180 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.919 local terms energy: -115.465434 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -30.237 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -336.224647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.224647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335020 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.672 local terms energy: -109.559307 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -30.087 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -329.268016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615034 (E_RNA) where: Base-Base interactions energy: -232.542 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.988 local terms energy: -96.084906 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -26.378 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -331.612322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.676671 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.436 local terms energy: -115.581898 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -31.188 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -290.815810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.815810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.210504 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.038 local terms energy: -105.093509 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -397.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.030518 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.629 local terms energy: -132.155934 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -38.567 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -388.007732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.007732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198640 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.008 local terms energy: -126.099332 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -388.874472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.874472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147899 (E_RNA) where: Base-Base interactions energy: -251.574 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.044 local terms energy: -137.529635 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.345 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -360.601073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.601073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.622552 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -117.656 Base-Backbone interact. energy: -2.042 local terms energy: -117.962484 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -30.562 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -357.004900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.386434 (E_RNA) where: Base-Base interactions energy: -245.126 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.125 local terms energy: -112.136096 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -35.452 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -347.542545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.542545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.554923 (E_RNA) where: Base-Base interactions energy: -226.749 where: short stacking energy: -113.412 Base-Backbone interact. energy: -1.189 local terms energy: -119.617544 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -32.017 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -334.220458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.590614 (E_RNA) where: Base-Base interactions energy: -218.809 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.017 local terms energy: -115.764706 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -327.161486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.161486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209913 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.112 local terms energy: -98.135887 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -304.137650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.235331 (E_RNA) where: Base-Base interactions energy: -204.252 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.549 local terms energy: -99.434156 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -27.500 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -302.467460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.535793 (E_RNA) where: Base-Base interactions energy: -195.466 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.759 local terms energy: -107.311375 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -394.701546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759860 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -137.839 Base-Backbone interact. energy: 0.089 local terms energy: -130.695458 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -37.795 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -376.495855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.495855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.595333 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.270 local terms energy: -121.896336 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -34.514 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -357.762366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.762366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925601 (E_RNA) where: Base-Base interactions energy: -228.583 where: short stacking energy: -111.128 Base-Backbone interact. energy: 0.244 local terms energy: -129.586085 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -377.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436501 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -131.726 Base-Backbone interact. energy: 1.055 local terms energy: -124.371944 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -33.366 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -346.322282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.322282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.545813 (E_RNA) where: Base-Base interactions energy: -222.124 where: short stacking energy: -110.207 Base-Backbone interact. energy: -1.025 local terms energy: -123.396507 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -29.709 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -354.898053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188215 (E_RNA) where: Base-Base interactions energy: -242.989 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.425 local terms energy: -111.774249 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -331.385375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.385375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.858674 (E_RNA) where: Base-Base interactions energy: -218.982 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.101 local terms energy: -112.775681 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.347 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -295.848723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.848723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.162668 (E_RNA) where: Base-Base interactions energy: -189.476 where: short stacking energy: -85.320 Base-Backbone interact. energy: -0.245 local terms energy: -108.442234 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -297.962670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.962670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078915 (E_RNA) where: Base-Base interactions energy: -194.492 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.725 local terms energy: -102.862345 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -22.312 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -306.033647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.033647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.303929 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.436 local terms energy: -107.094743 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -27.552 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -389.975924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.975924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.094026 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.419 local terms energy: -128.985809 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -38.968 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -379.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.824668 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -117.060 Base-Backbone interact. energy: 0.551 local terms energy: -122.602201 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -34.065 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -368.866892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.866892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089042 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.043 local terms energy: -120.775725 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -32.453 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -365.340390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.340390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.392440 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -124.015 Base-Backbone interact. energy: -0.109 local terms energy: -117.603427 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -34.463 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -356.301904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.301904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.335498 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.197 local terms energy: -116.592083 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -32.228 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -343.917456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.917456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.158151 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.763 local terms energy: -110.358438 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -29.248 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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -314.791800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.791800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.051574 (E_RNA) where: Base-Base interactions energy: -215.581 where: short stacking energy: -99.811 Base-Backbone interact. energy: -0.094 local terms energy: -99.376649 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -21.744 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -283.327647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.327647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.665288 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -77.308 Base-Backbone interact. energy: -0.575 local terms energy: -96.999194 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -295.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.738373 (E_RNA) where: Base-Base interactions energy: -196.711 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.130 local terms energy: -98.897020 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -19.849 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -312.139425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.139425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.374585 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.600 local terms energy: -105.652667 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -29.469 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -390.582352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.582352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689471 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -132.289 Base-Backbone interact. energy: 0.833 local terms energy: -131.394058 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -35.696 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -386.324526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.474345 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.068 local terms energy: -132.213257 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -34.342 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -375.081563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.081563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236105 (E_RNA) where: Base-Base interactions energy: -248.865 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.013 local terms energy: -126.358686 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -374.060995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.480412 (E_RNA) where: Base-Base interactions energy: -240.546 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.077 local terms energy: -133.857463 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -355.486331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595380 (E_RNA) where: Base-Base interactions energy: -234.564 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.234 local terms energy: -120.797991 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -33.096 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -338.224510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.224510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.417701 (E_RNA) where: Base-Base interactions energy: -219.852 where: short stacking energy: -104.045 Base-Backbone interact. energy: -0.139 local terms energy: -118.426446 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -26.120 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -336.555574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.555574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714814 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.459 local terms energy: -107.100783 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -31.058 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -326.382870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.382870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459211 (E_RNA) where: Base-Base interactions energy: -217.460 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.530 local terms energy: -108.470034 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -25.803 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -312.346382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.346382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.437652 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.159 local terms energy: -106.373474 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -26.050 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -311.043953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.043953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.878049 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.022 local terms energy: -106.038088 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -379.280129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.831123 (E_RNA) where: Base-Base interactions energy: -251.449 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.017 local terms energy: -128.365419 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -34.869 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -394.821151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.283087 (E_RNA) where: Base-Base interactions energy: -260.292 where: short stacking energy: -131.756 Base-Backbone interact. energy: -1.094 local terms energy: -133.897716 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -381.354816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.354816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.486980 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.291 local terms energy: -116.662313 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -40.163 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -377.800861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.180933 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.414 local terms energy: -128.098408 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.234 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -358.882437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.425328 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.075 local terms energy: -123.750595 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.013 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -337.479802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.628850 (E_RNA) where: Base-Base interactions energy: -232.407 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.187 local terms energy: -105.034619 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -28.365 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -353.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.328215 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.060 local terms energy: -114.278781 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -31.223 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -311.407649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.407649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153962 (E_RNA) where: Base-Base interactions energy: -222.616 where: short stacking energy: -105.474 Base-Backbone interact. energy: 7.741 local terms energy: -97.278976 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -28.879 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: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -318.199670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.199670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.243509 (E_RNA) where: Base-Base interactions energy: -209.738 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.100 local terms energy: -108.405128 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.957 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -305.619616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.619616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.873964 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -90.286 Base-Backbone interact. energy: -1.302 local terms energy: -103.359052 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -25.926 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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -392.325944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.540489 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.418 local terms energy: -135.740122 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -39.273 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -381.463406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.588578 (E_RNA) where: Base-Base interactions energy: -248.893 where: short stacking energy: -120.645 Base-Backbone interact. energy: -1.027 local terms energy: -131.669189 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.186 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -379.244431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.244431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422885 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -125.608 Base-Backbone interact. energy: -0.044 local terms energy: -123.580355 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -36.394 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -365.505971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.505971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.615689 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -126.402 Base-Backbone interact. energy: 0.177 local terms energy: -123.184501 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -358.356414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.356414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.847068 (E_RNA) where: Base-Base interactions energy: -236.079 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.061 local terms energy: -122.707161 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -344.636711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.636711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.044465 (E_RNA) where: Base-Base interactions energy: -224.848 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.795 local terms energy: -119.401502 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.706 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -341.991901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.066352 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -102.477 Base-Backbone interact. energy: -0.916 local terms energy: -116.598319 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -29.676 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -309.276299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.276299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.968590 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.025 local terms energy: -103.488125 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -33.171 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -312.300803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.451888 (E_RNA) where: Base-Base interactions energy: -210.234 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.172 local terms energy: -102.046322 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -29.639 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -303.794029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.794029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.195336 (E_RNA) where: Base-Base interactions energy: -212.263 where: short stacking energy: -102.879 Base-Backbone interact. energy: -1.298 local terms energy: -90.634390 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -402.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.945403 (E_RNA) where: Base-Base interactions energy: -272.185 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.081 local terms energy: -130.841260 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -39.250 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -389.663925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.663925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.225751 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.047 local terms energy: -131.663067 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -390.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.553455 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -128.868 Base-Backbone interact. energy: -1.550 local terms energy: -131.657973 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -39.053 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -360.826760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.055275 (E_RNA) where: Base-Base interactions energy: -243.461 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.302 local terms energy: -117.291676 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -34.288 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: 67 Temperature: 1.100000 Total energy: -371.848780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.848780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069133 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.926 local terms energy: -122.408139 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -38.435 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -346.871247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.871247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438602 (E_RNA) where: Base-Base interactions energy: -227.200 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.425 local terms energy: -119.813280 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -341.337643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.222233 (E_RNA) where: Base-Base interactions energy: -225.659 where: short stacking energy: -110.998 Base-Backbone interact. energy: 1.977 local terms energy: -118.540518 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -320.186321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.186321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.899250 (E_RNA) where: Base-Base interactions energy: -214.569 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.015 local terms energy: -106.315350 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -323.213353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.213353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.677316 (E_RNA) where: Base-Base interactions energy: -213.169 where: short stacking energy: -107.315 Base-Backbone interact. energy: -1.229 local terms energy: -109.278880 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -29.845 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -309.461743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.461743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.068452 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.054 local terms energy: -104.639597 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -25.943 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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -392.811655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.811655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888560 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.035 local terms energy: -131.260762 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.125 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -386.637622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.637622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660662 (E_RNA) where: Base-Base interactions energy: -257.208 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.200 local terms energy: -129.252929 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -33.495 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: 68 Temperature: 1.000000 Total energy: -384.290209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.290209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.320912 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.005 local terms energy: -124.848553 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -38.448 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -372.332495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.332495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615143 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -122.447 Base-Backbone interact. energy: -0.790 local terms energy: -121.519016 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.315 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -371.555900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.555900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.586962 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -123.509 Base-Backbone interact. energy: -0.729 local terms energy: -121.892089 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.063 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -353.596135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712530 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.452 local terms energy: -113.973773 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -29.429 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -333.734709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.734709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.787609 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -108.971 Base-Backbone interact. energy: -0.226 local terms energy: -105.894287 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -29.735 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -333.381077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.381077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.668806 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.156 local terms energy: -116.074359 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -32.175 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -320.255581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.390679 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.132 local terms energy: -108.836233 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -28.164 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -312.679417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.679417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.102731 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.198 local terms energy: -97.817192 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -24.609 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -393.864500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.907800 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.010 local terms energy: -128.583329 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -38.255 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -379.429288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.640872 (E_RNA) where: Base-Base interactions energy: -246.638 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.703 local terms energy: -132.300154 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.623 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -366.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729784 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.024 local terms energy: -124.216630 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -32.665 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -382.398785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.879712 (E_RNA) where: Base-Base interactions energy: -252.908 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.054 local terms energy: -129.917625 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -34.658 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -352.506394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.506394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134598 (E_RNA) where: Base-Base interactions energy: -227.372 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.460 local terms energy: -125.302008 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -347.554819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.554819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.741248 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -110.113 Base-Backbone interact. energy: 0.398 local terms energy: -120.121458 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -32.193 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -336.874636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.874636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.992633 (E_RNA) where: Base-Base interactions energy: -229.056 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.630 local terms energy: -107.306226 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -33.040 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -327.696232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.696232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.103734 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.068 local terms energy: -104.348750 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.104 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -305.645052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.645052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373924 (E_RNA) where: Base-Base interactions energy: -211.468 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.479 local terms energy: -94.427215 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -311.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.074858 (E_RNA) where: Base-Base interactions energy: -207.006 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.595 local terms energy: -104.473564 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -388.138209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.138209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.325165 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -126.110 Base-Backbone interact. energy: -3.026 local terms energy: -134.709170 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.021 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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -384.315702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.365984 (E_RNA) where: Base-Base interactions energy: -256.886 where: short stacking energy: -127.478 Base-Backbone interact. energy: -0.105 local terms energy: -127.374856 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -37.639 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -388.135244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485208 (E_RNA) where: Base-Base interactions energy: -252.341 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.147 local terms energy: -135.997383 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -362.702512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.702512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.903449 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.419 local terms energy: -124.381741 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -32.590 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -353.416927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.416927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.684464 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.514 local terms energy: -118.480542 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -342.836035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.237945 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.047 local terms energy: -114.647556 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -334.232044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.232044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408137 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -109.353 Base-Backbone interact. energy: 1.141 local terms energy: -98.685116 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -329.824551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.824551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.029392 (E_RNA) where: Base-Base interactions energy: -219.615 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.034 local terms energy: -110.380535 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.696 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -328.703971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.703971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888870 (E_RNA) where: Base-Base interactions energy: -210.401 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.001 local terms energy: -119.486895 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -301.151966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.230274 (E_RNA) where: Base-Base interactions energy: -209.300 where: short stacking energy: -97.360 Base-Backbone interact. energy: -0.326 local terms energy: -91.603861 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -29.479 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: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -392.117496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300248 (E_RNA) where: Base-Base interactions energy: -255.770 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.064 local terms energy: -136.465737 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -35.404 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -383.703469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.703469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.769889 (E_RNA) where: Base-Base interactions energy: -254.420 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.017 local terms energy: -129.332284 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -377.206437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.206437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.410875 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.412 local terms energy: -121.722457 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -32.946 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -363.873028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.960119 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.424 local terms energy: -117.087278 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -33.603 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -367.992433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.992433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.107317 (E_RNA) where: Base-Base interactions energy: -247.156 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.299 local terms energy: -120.652607 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -348.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.976074 (E_RNA) where: Base-Base interactions energy: -238.306 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.013 local terms energy: -110.657790 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -33.349 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -338.827280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.827280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.876280 (E_RNA) where: Base-Base interactions energy: -225.385 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.102 local terms energy: -113.388912 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -27.449 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -321.645046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.645046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732816 (E_RNA) where: Base-Base interactions energy: -210.913 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.129 local terms energy: -110.690263 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -29.692 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -315.751901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.751901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.457275 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.728 local terms energy: -116.804583 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -316.729749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.729749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.363319 (E_RNA) where: Base-Base interactions energy: -209.172 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.024 local terms energy: -108.166769 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -26.892 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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -399.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.626829 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.060 local terms energy: -136.648226 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.830 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -394.524366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.524366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.594579 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.123 local terms energy: -139.206633 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -40.007 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: 72 Temperature: 1.000000 Total energy: -373.265509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.265509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472160 (E_RNA) where: Base-Base interactions energy: -245.073 where: short stacking energy: -113.489 Base-Backbone interact. energy: 1.687 local terms energy: -130.086193 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -35.776 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -361.815745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.815745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.882711 (E_RNA) where: Base-Base interactions energy: -237.315 where: short stacking energy: -117.578 Base-Backbone interact. energy: -1.080 local terms energy: -123.487235 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.485 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -340.996060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.996060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.096782 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.332 local terms energy: -121.478321 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -32.409 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: 72 Temperature: 1.150000 Total energy: -360.269298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.269298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561047 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.065 local terms energy: -121.919095 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -36.159 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -326.557794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.557794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.987519 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.617 local terms energy: -108.982208 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -324.637726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.789840 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -103.861 Base-Backbone interact. energy: 2.919 local terms energy: -98.523230 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -28.487 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -317.209715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.209715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.698331 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.102 local terms energy: -101.517942 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -320.695972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.695972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.071459 (E_RNA) where: Base-Base interactions energy: -209.823 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.123 local terms energy: -111.125512 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -390.090212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178877 (E_RNA) where: Base-Base interactions energy: -265.571 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.210 local terms energy: -124.817585 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -34.511 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -382.053483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.326675 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -125.312 Base-Backbone interact. energy: 0.507 local terms energy: -130.265282 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -36.836 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: 73 Temperature: 1.000000 Total energy: -377.516160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.516160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.802511 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.001 local terms energy: -124.590209 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -38.906 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: 73 Temperature: 1.050000 Total energy: -364.855792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.855792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.867938 (E_RNA) where: Base-Base interactions energy: -245.562 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.346 local terms energy: -118.960433 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -29.963 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -363.333334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.333334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.606737 (E_RNA) where: Base-Base interactions energy: -241.540 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.398 local terms energy: -121.669279 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -34.427 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -345.323965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.386611 (E_RNA) where: Base-Base interactions energy: -232.410 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.013 local terms energy: -112.963385 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -33.670 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -334.100109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.100109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176935 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.601 local terms energy: -117.990392 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.627 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -323.984905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.984905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.048732 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -107.888 Base-Backbone interact. energy: -0.502 local terms energy: -104.101392 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -27.586 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -317.720441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.720441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.147518 (E_RNA) where: Base-Base interactions energy: -208.923 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.738 local terms energy: -108.486512 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -31.159 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -314.835766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.835766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.313737 (E_RNA) where: Base-Base interactions energy: -206.745 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.170 local terms energy: -108.398179 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -26.486 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -394.838668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945251 (E_RNA) where: Base-Base interactions energy: -252.969 where: short stacking energy: -125.164 Base-Backbone interact. energy: 0.545 local terms energy: -142.521695 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.615 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -376.707276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.992212 (E_RNA) where: Base-Base interactions energy: -253.042 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.570 local terms energy: -123.380017 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -40.552 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -375.676394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.872918 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.096 local terms energy: -133.075354 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.300 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: 74 Temperature: 1.050000 Total energy: -369.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.315945 (E_RNA) where: Base-Base interactions energy: -251.723 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.956 local terms energy: -117.636867 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -360.778198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.083960 (E_RNA) where: Base-Base interactions energy: -244.959 where: short stacking energy: -107.409 Base-Backbone interact. energy: -0.067 local terms energy: -116.057914 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -33.174 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -344.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.258026 (E_RNA) where: Base-Base interactions energy: -230.135 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.508 local terms energy: -114.614393 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -32.787 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -354.136641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.136641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328186 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.077 local terms energy: -120.621993 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -33.676 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -325.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.541692 (E_RNA) where: Base-Base interactions energy: -217.307 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.733 local terms energy: -107.501894 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -319.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.676467 (E_RNA) where: Base-Base interactions energy: -216.109 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.455 local terms energy: -104.111973 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -28.419 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -317.299326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.398878 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.115 local terms energy: -108.595648 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -28.742 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -397.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.753201 (E_RNA) where: Base-Base interactions energy: -259.254 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.062 local terms energy: -138.437153 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -37.777 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -375.701163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730352 (E_RNA) where: Base-Base interactions energy: -246.560 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.029 local terms energy: -129.141250 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.303 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -384.573880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.671219 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -127.855 Base-Backbone interact. energy: -0.030 local terms energy: -130.365790 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -37.222 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -370.986366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.986366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.203656 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.597 local terms energy: -129.155928 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.196 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -366.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.966238 (E_RNA) where: Base-Base interactions energy: -249.337 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.014 local terms energy: -117.615376 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -33.400 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -362.412490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.412490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.783990 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.582 local terms energy: -122.020657 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -35.420 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: 75 Temperature: 1.200000 Total energy: -348.882589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.882589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.005121 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.624 local terms energy: -116.503298 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -35.435 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -341.250571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.250571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.602388 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.012 local terms energy: -110.781331 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -312.592649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858630 (E_RNA) where: Base-Base interactions energy: -212.540 where: short stacking energy: -93.987 Base-Backbone interact. energy: -1.246 local terms energy: -99.072427 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.866 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -315.371060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.371060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.823944 (E_RNA) where: Base-Base interactions energy: -215.217 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.477 local terms energy: -100.129970 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -396.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.196730 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.434 local terms energy: -135.162911 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -39.357 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: 76 Temperature: 0.950000 Total energy: -380.298944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.298944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.428783 (E_RNA) where: Base-Base interactions energy: -256.246 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.057 local terms energy: -124.125274 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.130 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -362.275894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.275894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.503967 (E_RNA) where: Base-Base interactions energy: -241.107 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.317 local terms energy: -121.080655 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -33.962 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -363.366527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.366527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604219 (E_RNA) where: Base-Base interactions energy: -238.858 where: short stacking energy: -122.192 Base-Backbone interact. energy: -0.445 local terms energy: -124.301942 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -33.001 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -365.457394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.457394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.587020 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.011 local terms energy: -124.413853 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -35.527 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -344.438250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.438250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.540900 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.995 local terms energy: -118.764573 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -34.116 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -338.408042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.408042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444049 (E_RNA) where: Base-Base interactions energy: -219.693 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.307 local terms energy: -118.443394 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -32.266 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -331.609007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.609007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.861967 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.254 local terms energy: -100.814761 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -27.872 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -304.549714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.549714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.114864 (E_RNA) where: Base-Base interactions energy: -211.413 where: short stacking energy: -90.158 Base-Backbone interact. energy: -1.040 local terms energy: -92.662343 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -322.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.282122 (E_RNA) where: Base-Base interactions energy: -223.119 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.525 local terms energy: -99.637658 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -28.839 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -398.508498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.781163 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.221 local terms energy: -139.461577 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -381.976961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.994842 (E_RNA) where: Base-Base interactions energy: -250.950 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.008 local terms energy: -131.037420 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.559 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -373.583789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.583789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.748525 (E_RNA) where: Base-Base interactions energy: -239.761 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.001 local terms energy: -133.985909 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -354.498658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.498658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.702272 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.027 local terms energy: -114.728721 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -37.360 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: 77 Temperature: 1.100000 Total energy: -345.871593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.088363 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.076 local terms energy: -122.147295 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -30.502 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -344.792666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.792666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919960 (E_RNA) where: Base-Base interactions energy: -229.331 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.230 local terms energy: -115.358729 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -26.688 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -336.100579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.100579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879387 (E_RNA) where: Base-Base interactions energy: -228.335 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.003 local terms energy: -108.541518 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -351.686485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.934842 (E_RNA) where: Base-Base interactions energy: -234.767 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.283 local terms energy: -116.884099 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -30.431 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -319.713219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.148122 (E_RNA) where: Base-Base interactions energy: -213.312 where: short stacking energy: -104.097 Base-Backbone interact. energy: -1.830 local terms energy: -105.005827 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -28.364 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -302.993929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.993929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.509543 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -90.905 Base-Backbone interact. energy: 0.083 local terms energy: -110.784166 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -29.850 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -400.640062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.640062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.855298 (E_RNA) where: Base-Base interactions energy: -267.847 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.091 local terms energy: -132.917657 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.380 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -397.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.618811 (E_RNA) where: Base-Base interactions energy: -256.678 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.023 local terms energy: -140.918056 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -375.082751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.082751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222026 (E_RNA) where: Base-Base interactions energy: -245.352 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.014 local terms energy: -129.855902 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -366.083686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.083686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.363074 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -121.619 Base-Backbone interact. energy: 0.964 local terms energy: -119.907987 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -369.552792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.552792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738170 (E_RNA) where: Base-Base interactions energy: -245.380 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.003 local terms energy: -124.354399 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.448 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -340.327620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.327620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608343 (E_RNA) where: Base-Base interactions energy: -224.892 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.286 local terms energy: -115.430710 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -32.234 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -339.203004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.203004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415304 (E_RNA) where: Base-Base interactions energy: -236.644 where: short stacking energy: -108.768 Base-Backbone interact. energy: -0.354 local terms energy: -102.417162 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -29.405 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -331.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948049 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.417 local terms energy: -109.109474 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -28.130 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -319.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.196481 (E_RNA) where: Base-Base interactions energy: -209.915 where: short stacking energy: -98.276 Base-Backbone interact. energy: 1.013 local terms energy: -111.294568 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -342.701743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.701743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.165312 (E_RNA) where: Base-Base interactions energy: -224.890 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.057 local terms energy: -118.218358 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -36.187 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -404.006659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.006659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.022879 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -130.564 Base-Backbone interact. energy: 0.246 local terms energy: -134.616199 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -36.734 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -382.554105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.125057 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.077 local terms energy: -122.496232 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -30.563 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -385.608514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725565 (E_RNA) where: Base-Base interactions energy: -249.672 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.487 local terms energy: -135.566258 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.494 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -377.692343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.692343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.123270 (E_RNA) where: Base-Base interactions energy: -252.688 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.161 local terms energy: -125.273720 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -33.901 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -364.981393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.981393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095531 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.157 local terms energy: -118.146317 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -36.181 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -334.919680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.919680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.350425 (E_RNA) where: Base-Base interactions energy: -227.907 where: short stacking energy: -117.699 Base-Backbone interact. energy: -1.581 local terms energy: -105.862768 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -327.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.160411 (E_RNA) where: Base-Base interactions energy: -218.093 where: short stacking energy: -103.056 Base-Backbone interact. energy: -0.505 local terms energy: -108.562790 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -27.414 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -325.411927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.411927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.296492 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.832 local terms energy: -105.423375 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -326.375656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.375656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.730686 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -99.600 Base-Backbone interact. energy: -0.236 local terms energy: -111.904731 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -316.566812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.566812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.445300 (E_RNA) where: Base-Base interactions energy: -212.059 where: short stacking energy: -114.016 Base-Backbone interact. energy: -0.159 local terms energy: -105.227345 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -390.906038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.906038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.080774 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.050 local terms energy: -128.716993 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -34.783 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -379.741257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.813007 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.422 local terms energy: -125.029383 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -381.179402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.179402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402214 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.201 local terms energy: -129.336399 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -34.821 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -375.190624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.246696 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.136 local terms energy: -135.436026 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -37.006 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -357.195568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289020 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -120.502 Base-Backbone interact. energy: -2.005 local terms energy: -120.377437 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -36.630 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -360.580222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.580222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.756008 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.498 local terms energy: -121.123353 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -39.172 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -350.797311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.797311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290441 (E_RNA) where: Base-Base interactions energy: -234.885 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.021 local terms energy: -116.384713 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -30.395 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -321.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.345122 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -102.979 Base-Backbone interact. energy: -1.033 local terms energy: -109.149284 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -26.511 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -329.114221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.527317 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.271 local terms energy: -104.583739 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -28.469 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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -303.287622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.287622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.967835 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.060 local terms energy: -97.187438 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -402.948702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.948702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.205185 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.402 local terms energy: -138.880311 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -39.505 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -386.071278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.071278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174138 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.253 local terms energy: -128.085332 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -34.104 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -365.662631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.662631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.705282 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -122.306 Base-Backbone interact. energy: 0.934 local terms energy: -116.977502 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -36.015 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -349.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.149777 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -110.330 Base-Backbone interact. energy: -1.329 local terms energy: -122.619303 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -355.992585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.992585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.261623 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.461 local terms energy: -123.239757 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -34.865 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -351.603920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.603920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.047941 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -113.583 Base-Backbone interact. energy: 1.468 local terms energy: -125.951809 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -35.703 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -328.555734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.555734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005123 (E_RNA) where: Base-Base interactions energy: -221.848 where: short stacking energy: -102.238 Base-Backbone interact. energy: -1.292 local terms energy: -105.865002 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -28.247 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -334.304468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.304468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.457408 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.015 local terms energy: -112.815954 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.088 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -331.583857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.583857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.825072 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.116 local terms energy: -112.374891 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -28.622 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -321.244879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.244879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.913005 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.400 local terms energy: -108.102220 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -26.273 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -393.875694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.091164 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -127.990 Base-Backbone interact. energy: -1.435 local terms energy: -139.019818 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -37.664 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -391.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381547 (E_RNA) where: Base-Base interactions energy: -252.972 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.003 local terms energy: -138.405783 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -359.737982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.114490 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.701 local terms energy: -122.983977 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -377.782014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835580 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.603 local terms energy: -127.047501 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.655 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -373.595257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.012891 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.807 local terms energy: -126.514094 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -364.777384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.777384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.992270 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -110.809 Base-Backbone interact. energy: -0.562 local terms energy: -131.327182 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.991 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -338.444375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.444375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.447812 (E_RNA) where: Base-Base interactions energy: -232.158 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.240 local terms energy: -106.049660 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -31.438 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -313.148569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514129 (E_RNA) where: Base-Base interactions energy: -206.977 where: short stacking energy: -99.700 Base-Backbone interact. energy: -1.286 local terms energy: -105.251452 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -28.015 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -329.968891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.968891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.126170 (E_RNA) where: Base-Base interactions energy: -218.150 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.018 local terms energy: -111.957730 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -31.383 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -315.631628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.631628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.564636 (E_RNA) where: Base-Base interactions energy: -201.832 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.133 local terms energy: -114.599520 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -395.786656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.786656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.803784 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.454 local terms energy: -129.518342 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -37.096 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -390.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.543422 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -124.359 Base-Backbone interact. energy: -0.001 local terms energy: -131.981711 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -380.458737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.693661 (E_RNA) where: Base-Base interactions energy: -244.025 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.922 local terms energy: -135.746718 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -359.809567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.809567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.826927 (E_RNA) where: Base-Base interactions energy: -238.937 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.139 local terms energy: -120.750381 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -32.965 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -364.484312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.484312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.502911 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.947 local terms energy: -123.778099 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -37.024 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -358.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.216615 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.005 local terms energy: -121.200326 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -32.725 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -342.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.139746 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.060 local terms energy: -114.842754 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -31.885 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -322.846810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.846810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.000426 (E_RNA) where: Base-Base interactions energy: -209.658 where: short stacking energy: -98.960 Base-Backbone interact. energy: 0.435 local terms energy: -114.777899 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -306.254596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.254596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.952077 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.178 local terms energy: -97.114442 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -26.221 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -306.285037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.301657 (E_RNA) where: Base-Base interactions energy: -195.369 where: short stacking energy: -92.891 Base-Backbone interact. energy: 0.145 local terms energy: -112.077422 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -29.826 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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -397.854183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.854183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.905992 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -134.365 Base-Backbone interact. energy: -1.644 local terms energy: -136.444363 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.926 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -379.630352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785780 (E_RNA) where: Base-Base interactions energy: -253.230 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.037 local terms energy: -126.519198 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -34.438 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -367.332242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.332242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.430596 (E_RNA) where: Base-Base interactions energy: -238.611 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.503 local terms energy: -128.317146 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -34.749 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -362.473609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.632222 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -123.404 Base-Backbone interact. energy: 0.784 local terms energy: -123.033528 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -34.859 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -357.938853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.094121 (E_RNA) where: Base-Base interactions energy: -234.733 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.097 local terms energy: -123.264291 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.947 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -346.566806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.566806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.682677 (E_RNA) where: Base-Base interactions energy: -230.799 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.867 local terms energy: -115.016272 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -29.235 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -345.303412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.346891 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.350 local terms energy: -111.721496 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -32.473 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -345.153665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.153665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324622 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.127 local terms energy: -114.471404 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -33.975 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -322.771321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.771321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.050385 (E_RNA) where: Base-Base interactions energy: -206.717 where: short stacking energy: -101.917 Base-Backbone interact. energy: -0.222 local terms energy: -116.111995 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -29.698 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -305.564976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.166157 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.560 local terms energy: -105.137388 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -23.837 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -401.967169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981468 (E_RNA) where: Base-Base interactions energy: -260.863 where: short stacking energy: -122.637 Base-Backbone interact. energy: -3.892 local terms energy: -137.225842 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -388.048449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.094624 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.005 local terms energy: -130.773822 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -35.725 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -372.760528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.760528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.037661 (E_RNA) where: Base-Base interactions energy: -242.206 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.030 local terms energy: -130.802305 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -35.353 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -364.601754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.601754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.196066 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -121.014 Base-Backbone interact. energy: 0.301 local terms energy: -121.119980 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -35.089 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -350.893339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.893339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.036682 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.007 local terms energy: -115.192951 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -33.560 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -326.269916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.269916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.815917 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -103.227 Base-Backbone interact. energy: -0.725 local terms energy: -112.652875 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -31.641 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -329.120259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.120259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.395761 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.187 local terms energy: -97.944612 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -328.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767580 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.387 local terms energy: -113.403077 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -323.643555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.745031 (E_RNA) where: Base-Base interactions energy: -210.432 where: short stacking energy: -106.593 Base-Backbone interact. energy: 0.596 local terms energy: -113.909290 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -31.310 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -298.925534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.925534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.154501 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.736 local terms energy: -102.803770 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -27.958 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -399.263792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.263792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.463871 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.556 local terms energy: -136.577875 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -39.219 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -384.575269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.575269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.820492 (E_RNA) where: Base-Base interactions energy: -260.939 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.005 local terms energy: -123.876292 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -37.306 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -353.888138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.888138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.899908 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -114.914 Base-Backbone interact. energy: 0.879 local terms energy: -120.236627 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -30.890 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -364.415108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.415108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518976 (E_RNA) where: Base-Base interactions energy: -239.269 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.472 local terms energy: -124.778227 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -35.804 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -366.336259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.336259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.528243 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.016 local terms energy: -120.232174 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.175 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -345.268818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.268818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.393465 (E_RNA) where: Base-Base interactions energy: -225.557 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.011 local terms energy: -120.826379 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -324.161708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.161708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.441501 (E_RNA) where: Base-Base interactions energy: -214.810 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.119 local terms energy: -109.513082 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -30.897 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -317.726249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.726249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.537391 (E_RNA) where: Base-Base interactions energy: -208.973 where: short stacking energy: -97.788 Base-Backbone interact. energy: -0.298 local terms energy: -109.266869 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -26.154 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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -317.508815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.508815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.900357 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.368 local terms energy: -109.560979 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -24.557 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -300.788456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.788456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.232825 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.016 local terms energy: -98.454892 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -25.272 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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -400.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.296483 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.007 local terms energy: -136.489561 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -40.263 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -391.065468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.136509 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.004 local terms energy: -133.230981 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -34.657 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: 87 Temperature: 1.000000 Total energy: -370.701536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.889837 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.219 local terms energy: -131.919716 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -373.938749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251049 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.149 local terms energy: -129.080043 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -35.152 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -358.697180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.697180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.714859 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.126 local terms energy: -119.590095 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -32.911 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -358.126637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.126637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692878 (E_RNA) where: Base-Base interactions energy: -246.229 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.096 local terms energy: -112.367871 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.159 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -339.124619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.464133 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.243 local terms energy: -114.999556 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -32.229 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: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -337.409627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.409627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.151487 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -114.163 Base-Backbone interact. energy: 0.879 local terms energy: -112.857647 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -33.973 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -314.482623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.071955 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -96.433 Base-Backbone interact. energy: -0.262 local terms energy: -105.232013 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -305.095196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.845806 (E_RNA) where: Base-Base interactions energy: -203.924 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.800 local terms energy: -104.121930 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -398.666645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.740757 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -128.893 Base-Backbone interact. energy: -0.381 local terms energy: -135.644750 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.046 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -389.806436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.806436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091843 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.209 local terms energy: -134.717043 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.230 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -386.028864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.028864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120341 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.154 local terms energy: -134.209065 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -38.924 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -359.486194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.486194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585653 (E_RNA) where: Base-Base interactions energy: -241.924 where: short stacking energy: -119.801 Base-Backbone interact. energy: -3.150 local terms energy: -114.512191 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -32.537 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -351.584013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.925875 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.230 local terms energy: -125.042310 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -365.465784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.465784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.534895 (E_RNA) where: Base-Base interactions energy: -234.953 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.595 local terms energy: -129.986691 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -36.701 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -347.373691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.373691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.373691 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.167 local terms energy: -111.428389 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -32.556 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -312.979929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.979929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.084415 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -108.119 Base-Backbone interact. energy: 1.916 local terms energy: -96.999294 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -32.304 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -309.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.242208 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -101.335 Base-Backbone interact. energy: 0.102 local terms energy: -99.205509 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -25.183 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -328.161565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.320784 (E_RNA) where: Base-Base interactions energy: -216.347 where: short stacking energy: -109.668 Base-Backbone interact. energy: 3.690 local terms energy: -115.663771 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -30.760 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -387.936479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.936479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.003656 (E_RNA) where: Base-Base interactions energy: -257.963 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.681 local terms energy: -129.359788 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -38.340 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: 89 Temperature: 0.950000 Total energy: -390.978315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.978315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.334530 (E_RNA) where: Base-Base interactions energy: -256.028 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.185 local terms energy: -135.121648 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.695 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -380.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.246506 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.003 local terms energy: -123.179580 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.466 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -368.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395049 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.003 local terms energy: -116.052485 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.899 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -341.791261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.105538 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -111.139 Base-Backbone interact. energy: 0.251 local terms energy: -109.964923 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -337.623304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.680080 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.168 local terms energy: -105.695845 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -27.689 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -346.599217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.006176 (E_RNA) where: Base-Base interactions energy: -248.446 where: short stacking energy: -123.629 Base-Backbone interact. energy: -0.233 local terms energy: -98.327825 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -31.600 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -309.909312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.909312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.366663 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -94.495 Base-Backbone interact. energy: 1.091 local terms energy: -99.572198 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -312.123159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.123159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364293 (E_RNA) where: Base-Base interactions energy: -218.759 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.586 local terms energy: -93.018566 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -26.855 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: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -318.253895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.253895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.540143 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -104.404 Base-Backbone interact. energy: -1.178 local terms energy: -104.986203 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -32.366 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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -391.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.503864 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -134.116 Base-Backbone interact. energy: 0.265 local terms energy: -132.237433 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -386.459660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.459660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.559586 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.615 local terms energy: -130.777624 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.153 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -374.678012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.678012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973454 (E_RNA) where: Base-Base interactions energy: -241.674 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.026 local terms energy: -133.273226 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -379.383955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.383955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.477499 (E_RNA) where: Base-Base interactions energy: -248.348 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.473 local terms energy: -130.656419 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -37.955 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -365.541749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.718573 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.232 local terms energy: -118.108580 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -32.642 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -336.898341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153465 (E_RNA) where: Base-Base interactions energy: -219.546 where: short stacking energy: -110.563 Base-Backbone interact. energy: -1.002 local terms energy: -116.605203 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.677 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: 90 Temperature: 1.200000 Total energy: -346.910427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.910427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.098378 (E_RNA) where: Base-Base interactions energy: -230.190 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.601 local terms energy: -116.307163 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -29.718 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -323.955531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.955531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.119318 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.035 local terms energy: -102.928629 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -323.157230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.157230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.509559 (E_RNA) where: Base-Base interactions energy: -218.438 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.115 local terms energy: -104.957422 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -31.055 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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -316.508790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.508790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.819103 (E_RNA) where: Base-Base interactions energy: -204.919 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.369 local terms energy: -111.531372 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -28.344 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -391.179120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.179120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.308687 (E_RNA) where: Base-Base interactions energy: -259.069 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.005 local terms energy: -132.234087 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -38.495 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -383.860508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.860508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.149821 (E_RNA) where: Base-Base interactions energy: -256.608 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.150 local terms energy: -127.391187 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -36.337 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -383.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.862861 (E_RNA) where: Base-Base interactions energy: -249.224 where: short stacking energy: -119.189 Base-Backbone interact. energy: -1.119 local terms energy: -133.519310 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -33.534 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -347.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.994003 (E_RNA) where: Base-Base interactions energy: -231.711 where: short stacking energy: -118.563 Base-Backbone interact. energy: -1.051 local terms energy: -115.231554 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -374.480949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.480949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.509089 (E_RNA) where: Base-Base interactions energy: -252.857 where: short stacking energy: -126.135 Base-Backbone interact. energy: 0.321 local terms energy: -121.972437 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -35.790 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -360.476478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.476478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.704080 (E_RNA) where: Base-Base interactions energy: -235.920 where: short stacking energy: -114.957 Base-Backbone interact. energy: -1.368 local terms energy: -123.415996 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -36.032 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -344.741929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.741929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825857 (E_RNA) where: Base-Base interactions energy: -233.871 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.881 local terms energy: -110.074311 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.928 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -343.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.231352 (E_RNA) where: Base-Base interactions energy: -228.552 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.552 local terms energy: -115.127553 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -325.544237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.544237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.941168 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -103.001 Base-Backbone interact. energy: -0.426 local terms energy: -110.873665 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -311.874783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.874783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.004469 (E_RNA) where: Base-Base interactions energy: -207.748 where: short stacking energy: -92.117 Base-Backbone interact. energy: -0.087 local terms energy: -104.169042 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -29.725 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: 92 Temperature: 0.900000 Total energy: -391.540159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.540159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773564 (E_RNA) where: Base-Base interactions energy: -265.948 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.171 local terms energy: -125.653960 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -389.349259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.349259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476005 (E_RNA) where: Base-Base interactions energy: -247.656 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.143 local terms energy: -141.676827 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.285 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: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -371.827865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.827865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.883140 (E_RNA) where: Base-Base interactions energy: -245.098 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.584 local terms energy: -126.201224 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.195 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -361.448621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.448621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.512115 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -113.333 Base-Backbone interact. energy: 0.974 local terms energy: -122.246410 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -33.600 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -360.482144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.682851 (E_RNA) where: Base-Base interactions energy: -245.283 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.344 local terms energy: -115.055440 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -341.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235453 (E_RNA) where: Base-Base interactions energy: -233.092 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.411 local terms energy: -107.732332 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -31.145 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -349.663427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.663427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.984537 (E_RNA) where: Base-Base interactions energy: -229.106 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.573 local terms energy: -120.305118 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -30.211 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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -328.162737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.162737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225103 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -106.413 Base-Backbone interact. energy: 0.619 local terms energy: -103.027163 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.282 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -327.076549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.076549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.206242 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -98.618 Base-Backbone interact. energy: -1.375 local terms energy: -112.609045 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -31.844 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -313.657615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.657615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.792132 (E_RNA) where: Base-Base interactions energy: -210.197 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.420 local terms energy: -103.174263 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -394.747448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.803149 (E_RNA) where: Base-Base interactions energy: -265.050 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.002 local terms energy: -129.750946 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -38.623 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -389.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577363 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -130.030 Base-Backbone interact. energy: -1.226 local terms energy: -127.738202 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -39.424 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -371.314094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.314094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.448220 (E_RNA) where: Base-Base interactions energy: -245.394 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.391 local terms energy: -125.663438 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -37.634 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -357.878890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.878890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.913923 (E_RNA) where: Base-Base interactions energy: -238.409 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.057 local terms energy: -119.447354 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -29.046 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -373.094470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.174213 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.169 local terms energy: -118.796017 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -34.542 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -339.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.418914 (E_RNA) where: Base-Base interactions energy: -226.727 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.073 local terms energy: -112.619049 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -29.136 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -328.854548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.854548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300109 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.338 local terms energy: -107.886825 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -27.360 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -331.816380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.816380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.923409 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.006 local terms energy: -112.775469 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -30.808 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: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -329.909778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.909778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.984547 (E_RNA) where: Base-Base interactions energy: -220.329 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.017 local terms energy: -109.637854 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -29.867 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -309.185443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.185443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.431657 (E_RNA) where: Base-Base interactions energy: -213.869 where: short stacking energy: -98.148 Base-Backbone interact. energy: 0.049 local terms energy: -95.611203 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.435 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -393.329964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.329964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.390885 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -134.855 Base-Backbone interact. energy: 0.191 local terms energy: -128.200536 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -38.119 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -391.232188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.232188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.444118 (E_RNA) where: Base-Base interactions energy: -257.526 where: short stacking energy: -129.430 Base-Backbone interact. energy: -0.026 local terms energy: -133.892010 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.797 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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -371.417735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.417735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.477242 (E_RNA) where: Base-Base interactions energy: -250.859 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.947 local terms energy: -119.671055 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -30.793 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -355.373975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.373975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.682295 (E_RNA) where: Base-Base interactions energy: -234.178 where: short stacking energy: -117.022 Base-Backbone interact. energy: 0.185 local terms energy: -121.689291 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -29.059 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -342.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.002576 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.434 local terms energy: -108.229066 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.622 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -344.532361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.532361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.737318 (E_RNA) where: Base-Base interactions energy: -228.919 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.836 local terms energy: -114.981581 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -329.671116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.671116 (E_RNA) where: Base-Base interactions energy: -216.015 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.724 local terms energy: -112.932367 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -31.660 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -333.620460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.620460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339731 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.126 local terms energy: -112.508486 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -28.157 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -303.569262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.971921 (E_RNA) where: Base-Base interactions energy: -204.760 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.032 local terms energy: -99.179245 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -28.370 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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -323.570455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.938118 (E_RNA) where: Base-Base interactions energy: -223.007 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.458 local terms energy: -100.472660 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -31.051 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -387.646778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.646778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.794633 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -123.226 Base-Backbone interact. energy: -1.506 local terms energy: -135.488984 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -35.530 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -382.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.848327 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.840 local terms energy: -133.899897 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.791 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -389.572431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.572431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.978006 (E_RNA) where: Base-Base interactions energy: -257.291 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.400 local terms energy: -132.287285 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.427 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -364.677284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.677284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.064952 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.510 local terms energy: -130.085625 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.263 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -356.362975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.362975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.745358 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.081 local terms energy: -121.105001 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -31.486 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -335.164876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.164876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.446879 (E_RNA) where: Base-Base interactions energy: -218.591 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.154 local terms energy: -117.702527 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -330.438875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.438875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.585823 (E_RNA) where: Base-Base interactions energy: -218.876 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.710 local terms energy: -110.999919 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.150 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: 95 Temperature: 1.250000 Total energy: -309.593970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.593970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.649380 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.752 local terms energy: -99.690906 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -20.915 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -321.529595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.529595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.006781 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.285 local terms energy: -100.223086 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -25.314 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -306.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911071 (E_RNA) where: Base-Base interactions energy: -207.599 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.119 local terms energy: -99.193083 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -23.342 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -395.128912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.128912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.217054 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -125.747 Base-Backbone interact. energy: -0.591 local terms energy: -138.322252 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -35.869 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -386.982878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.982878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.103800 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.004 local terms energy: -126.392192 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -34.276 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: 96 Temperature: 1.000000 Total energy: -382.541089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.541089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.829615 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.137 local terms energy: -129.230271 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.763 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -363.910518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.910518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.016604 (E_RNA) where: Base-Base interactions energy: -239.353 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.261 local terms energy: -124.403028 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -34.111 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -356.204153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.204153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.282195 (E_RNA) where: Base-Base interactions energy: -242.547 where: short stacking energy: -111.635 Base-Backbone interact. energy: -2.031 local terms energy: -111.703810 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.202 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -335.679211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.679211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.482029 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.059 local terms energy: -119.095861 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -348.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.898167 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.002 local terms energy: -124.051230 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -329.917234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.917234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.193198 (E_RNA) where: Base-Base interactions energy: -219.917 where: short stacking energy: -97.475 Base-Backbone interact. energy: 0.072 local terms energy: -110.347932 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -28.716 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -313.068823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090805 (E_RNA) where: Base-Base interactions energy: -219.925 where: short stacking energy: -102.913 Base-Backbone interact. energy: 0.360 local terms energy: -93.526206 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -26.393 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -298.481023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.481023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.040910 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.266 local terms energy: -102.932232 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -20.013 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -394.394431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.420732 (E_RNA) where: Base-Base interactions energy: -261.748 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.658 local terms energy: -132.015075 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.948 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -393.181464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.181464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.276097 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.584 local terms energy: -134.043055 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -354.718969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.718969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954824 (E_RNA) where: Base-Base interactions energy: -225.882 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.796 local terms energy: -128.276744 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -359.594769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.594769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890172 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.227 local terms energy: -122.025511 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -361.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.084155 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.116 local terms energy: -119.013512 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -30.345 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -354.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.420691 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -120.389 Base-Backbone interact. energy: 0.175 local terms energy: -119.512526 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -31.275 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -312.563358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.563358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.861586 (E_RNA) where: Base-Base interactions energy: -202.087 where: short stacking energy: -93.639 Base-Backbone interact. energy: -0.143 local terms energy: -110.631579 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.585 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -314.091470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.091470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.190098 (E_RNA) where: Base-Base interactions energy: -209.419 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.135 local terms energy: -104.635435 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -27.615 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -315.347107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.449459 (E_RNA) where: Base-Base interactions energy: -198.266 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.387 local terms energy: -116.796204 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -29.362 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -300.489721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.489721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.709167 (E_RNA) where: Base-Base interactions energy: -199.259 where: short stacking energy: -91.282 Base-Backbone interact. energy: -0.664 local terms energy: -100.786080 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.079 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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -404.204538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.204538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.402115 (E_RNA) where: Base-Base interactions energy: -264.659 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.365 local terms energy: -139.378504 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -386.684605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.684605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.718052 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.045 local terms energy: -131.512474 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.111 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -386.082140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.082140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.257624 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -132.898 Base-Backbone interact. energy: -1.586 local terms energy: -126.629872 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -365.004847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.301846 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.926 local terms energy: -124.113483 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -33.117 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -355.279159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.492870 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.285 local terms energy: -121.853757 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -28.301 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -344.001908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.001908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572818 (E_RNA) where: Base-Base interactions energy: -231.238 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.426 local terms energy: -112.908317 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -31.282 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -341.905247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.905247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.526336 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.118 local terms energy: -108.486240 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -316.466220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.466220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.201324 (E_RNA) where: Base-Base interactions energy: -210.273 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.994 local terms energy: -105.934954 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -313.433143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.433143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.075655 (E_RNA) where: Base-Base interactions energy: -216.451 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.226 local terms energy: -97.398476 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -26.593 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -309.209759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.209759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.542675 (E_RNA) where: Base-Base interactions energy: -200.403 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.510 local terms energy: -108.629439 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -30.478 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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -404.333391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.333391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.576001 (E_RNA) where: Base-Base interactions energy: -268.518 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.028 local terms energy: -136.029907 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -393.542717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.542717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.639726 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -138.384 Base-Backbone interact. energy: 0.684 local terms energy: -132.093238 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -38.316 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -396.784707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860891 (E_RNA) where: Base-Base interactions energy: -266.975 where: short stacking energy: -133.482 Base-Backbone interact. energy: -1.433 local terms energy: -128.452245 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -37.009 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -373.987263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.326594 (E_RNA) where: Base-Base interactions energy: -249.225 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.107 local terms energy: -124.994587 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -347.617538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.617538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.935326 (E_RNA) where: Base-Base interactions energy: -224.656 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.063 local terms energy: -123.216169 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -32.234 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -337.341345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.623936 (E_RNA) where: Base-Base interactions energy: -219.989 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.225 local terms energy: -117.409590 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -29.036 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -341.108920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.108920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580906 (E_RNA) where: Base-Base interactions energy: -227.025 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.283 local terms energy: -114.273023 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.263 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -313.994691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.994691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.163087 (E_RNA) where: Base-Base interactions energy: -203.924 where: short stacking energy: -92.808 Base-Backbone interact. energy: -1.284 local terms energy: -108.955226 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -25.969 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -318.053069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.221017 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.630 local terms energy: -104.940843 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -28.895 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -309.537130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.537130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.810493 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.730 local terms energy: -103.087389 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -29.018 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: 100 Temperature: 0.900000 Total energy: -395.407601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.541824 (E_RNA) where: Base-Base interactions energy: -261.918 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.158 local terms energy: -133.465827 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -392.015710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.015710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124214 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.003 local terms energy: -129.018970 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -37.015 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: 100 Temperature: 1.000000 Total energy: -379.343734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.436893 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.241 local terms energy: -128.196060 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.005 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -390.342822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.342822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.442082 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.414 local terms energy: -125.766637 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -38.473 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -365.960855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.960855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.197844 (E_RNA) where: Base-Base interactions energy: -240.895 where: short stacking energy: -120.104 Base-Backbone interact. energy: -1.517 local terms energy: -123.786296 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -31.686 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -344.300131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.448623 (E_RNA) where: Base-Base interactions energy: -224.686 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.799 local terms energy: -118.963454 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -32.893 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -322.274308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582105 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.267 local terms energy: -110.256762 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -25.260 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -315.976770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.976770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.325657 (E_RNA) where: Base-Base interactions energy: -209.633 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.089 local terms energy: -106.603916 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -24.538 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: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -330.209393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.592816 (E_RNA) where: Base-Base interactions energy: -219.765 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.272 local terms energy: -110.555517 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -29.305 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -305.556247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.556247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.688916 (E_RNA) where: Base-Base interactions energy: -201.190 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.024 local terms energy: -104.475142 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -27.556 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -403.216305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.216305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.411415 (E_RNA) where: Base-Base interactions energy: -270.454 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.536 local terms energy: -132.421548 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.037 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -393.632908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.632908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.784341 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.003 local terms energy: -128.930024 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.899 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: 101 Temperature: 1.000000 Total energy: -386.989877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.989877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.461269 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -130.173 Base-Backbone interact. energy: -2.521 local terms energy: -124.915911 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -374.422132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.422132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732481 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.128 local terms energy: -133.807298 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -39.274 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -354.030079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.030079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328459 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -126.120 Base-Backbone interact. energy: 0.113 local terms energy: -115.160877 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.278 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: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -339.097244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.255124 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.489 local terms energy: -105.086731 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -32.073 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -329.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.865352 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -108.572 Base-Backbone interact. energy: 2.134 local terms energy: -106.946189 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.246 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -300.790703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.790703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.270938 (E_RNA) where: Base-Base interactions energy: -203.357 where: short stacking energy: -96.555 Base-Backbone interact. energy: -1.053 local terms energy: -96.860898 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -25.504 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -325.456570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.456570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.534327 (E_RNA) where: Base-Base interactions energy: -211.567 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.833 local terms energy: -113.134645 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -25.926 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -314.000971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.000971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.263694 (E_RNA) where: Base-Base interactions energy: -221.714 where: short stacking energy: -106.069 Base-Backbone interact. energy: -0.253 local terms energy: -92.296435 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -28.851 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -402.024915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.024915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087626 (E_RNA) where: Base-Base interactions energy: -269.454 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.372 local terms energy: -132.261334 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.729 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -389.483719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.483719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677291 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -125.373 Base-Backbone interact. energy: 0.974 local terms energy: -134.138944 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -376.234629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.234629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294033 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -120.472 Base-Backbone interact. energy: 0.012 local terms energy: -123.564480 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -35.857 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -368.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.301763 (E_RNA) where: Base-Base interactions energy: -237.492 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.409 local terms energy: -130.400879 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.373 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -360.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373409 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.760 local terms energy: -123.035251 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -33.870 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -348.051386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428664 (E_RNA) where: Base-Base interactions energy: -233.413 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.739 local terms energy: -114.276730 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -33.001 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -324.445128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.445128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.808035 (E_RNA) where: Base-Base interactions energy: -216.417 where: short stacking energy: -114.918 Base-Backbone interact. energy: 0.960 local terms energy: -109.351894 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -30.928 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: 102 Temperature: 1.250000 Total energy: -317.581784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.581784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.210500 (E_RNA) where: Base-Base interactions energy: -212.327 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.858 local terms energy: -105.025460 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -326.920985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.920985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.185336 (E_RNA) where: Base-Base interactions energy: -221.041 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.268 local terms energy: -105.875648 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -29.312 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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -299.605634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.666812 (E_RNA) where: Base-Base interactions energy: -208.674 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.063 local terms energy: -90.930337 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -27.946 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -383.443637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473639 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.768 local terms energy: -126.795053 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -32.589 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -387.287029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371540 (E_RNA) where: Base-Base interactions energy: -252.826 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.600 local terms energy: -133.945067 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.410 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -382.896860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.896860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.318352 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.002 local terms energy: -128.929319 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -39.808 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -366.624242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.624242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.864368 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.002 local terms energy: -119.808107 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -36.277 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: 103 Temperature: 1.100000 Total energy: -370.179777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.179777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.240446 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -124.902 Base-Backbone interact. energy: 0.657 local terms energy: -120.499857 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -38.661 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -329.037746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.037746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277514 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.036 local terms energy: -108.539698 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -27.703 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -341.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.399867 (E_RNA) where: Base-Base interactions energy: -219.892 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.576 local terms energy: -120.932029 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -29.871 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -337.575579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.575579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.968501 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -115.705 Base-Backbone interact. energy: -1.306 local terms energy: -105.505497 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -29.778 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -321.589749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.784188 (E_RNA) where: Base-Base interactions energy: -211.477 where: short stacking energy: -94.418 Base-Backbone interact. energy: 0.929 local terms energy: -111.235332 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -29.305 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: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -305.125299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.125299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158980 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.376 local terms energy: -96.443183 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -24.256 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -384.902540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.902540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.919981 (E_RNA) where: Base-Base interactions energy: -258.753 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.018 local terms energy: -126.149381 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -35.966 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -383.199385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.199385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.280874 (E_RNA) where: Base-Base interactions energy: -248.913 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.590 local terms energy: -133.778433 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -37.450 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -372.264090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.264090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.412077 (E_RNA) where: Base-Base interactions energy: -239.961 where: short stacking energy: -123.081 Base-Backbone interact. energy: -0.262 local terms energy: -132.189996 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.218 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -365.230005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.551555 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.003 local terms energy: -127.282303 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -373.650834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.650834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789822 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.001 local terms energy: -133.820501 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -37.441 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -344.977691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.977691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.442501 (E_RNA) where: Base-Base interactions energy: -217.665 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.481 local terms energy: -127.296728 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -30.358 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -338.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.563832 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.647 local terms energy: -103.965628 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -31.580 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: 104 Temperature: 1.250000 Total energy: -326.202583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.202583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.302455 (E_RNA) where: Base-Base interactions energy: -215.518 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.125 local terms energy: -111.659686 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -317.216443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.674020 (E_RNA) where: Base-Base interactions energy: -210.968 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.050 local terms energy: -106.655580 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -28.486 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -292.668821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.668821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.970721 (E_RNA) where: Base-Base interactions energy: -194.387 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.655 local terms energy: -97.928190 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -390.225314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.225314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266237 (E_RNA) where: Base-Base interactions energy: -261.760 where: short stacking energy: -136.445 Base-Backbone interact. energy: -0.302 local terms energy: -128.204156 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -37.343 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -391.989200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.989200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.077429 (E_RNA) where: Base-Base interactions energy: -253.512 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.007 local terms energy: -138.558400 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -37.733 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -376.962691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989749 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.438 local terms energy: -127.442078 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -29.552 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -370.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.715373 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.295 local terms energy: -120.091703 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -33.422 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -362.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796529 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.214 local terms energy: -111.368394 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -35.895 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: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -346.201281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.201281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.264929 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -108.733 Base-Backbone interact. energy: -1.060 local terms energy: -114.215191 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.737 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -351.429883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.429883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.616096 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -117.086 Base-Backbone interact. energy: 0.310 local terms energy: -118.896405 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -32.022 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: 105 Temperature: 1.250000 Total energy: -325.015889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.015889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.342261 (E_RNA) where: Base-Base interactions energy: -213.096 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.597 local terms energy: -111.649222 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -26.102 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -333.638451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.730359 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.719 local terms energy: -105.843429 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -32.071 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -306.056482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.247837 (E_RNA) where: Base-Base interactions energy: -210.688 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.201 local terms energy: -95.359607 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -26.899 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: 106 Temperature: 0.900000 Total energy: -379.637419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.637419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918122 (E_RNA) where: Base-Base interactions energy: -255.328 where: short stacking energy: -129.941 Base-Backbone interact. energy: 1.444 local terms energy: -126.034225 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -37.370 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -392.816671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.816671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.887513 (E_RNA) where: Base-Base interactions energy: -261.668 where: short stacking energy: -129.578 Base-Backbone interact. energy: -2.288 local terms energy: -128.931278 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -39.969 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -376.074779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.074779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185282 (E_RNA) where: Base-Base interactions energy: -254.903 where: short stacking energy: -119.148 Base-Backbone interact. energy: -1.246 local terms energy: -120.035486 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -34.500 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -354.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.345446 (E_RNA) where: Base-Base interactions energy: -234.164 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.108 local terms energy: -120.073833 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -354.647036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.647036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.854380 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.522 local terms energy: -124.758619 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -345.859275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.859275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.053390 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.003 local terms energy: -118.952426 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -32.341 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -334.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.386973 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -99.878 Base-Backbone interact. energy: -0.447 local terms energy: -117.535002 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -31.835 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: 106 Temperature: 1.250000 Total energy: -314.535683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.535683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.832375 (E_RNA) where: Base-Base interactions energy: -209.761 where: short stacking energy: -102.846 Base-Backbone interact. energy: -0.998 local terms energy: -104.073088 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -26.029 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -314.750626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.750626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.234961 (E_RNA) where: Base-Base interactions energy: -212.647 where: short stacking energy: -95.678 Base-Backbone interact. energy: -1.753 local terms energy: -100.834469 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.288 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -309.651982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.651982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.806070 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.059 local terms energy: -100.664811 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.592 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -381.913811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.913811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.933919 (E_RNA) where: Base-Base interactions energy: -241.522 where: short stacking energy: -122.208 Base-Backbone interact. energy: 0.090 local terms energy: -140.501246 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.636 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -387.636121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.636121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723931 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.881 local terms energy: -136.407331 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -39.005 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: 107 Temperature: 1.000000 Total energy: -363.071520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.071520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.324322 (E_RNA) where: Base-Base interactions energy: -240.776 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.219 local terms energy: -122.329580 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.544 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -362.355435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.355435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.398668 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.058 local terms energy: -128.676874 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -32.100 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -345.287252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.287252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.485147 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.137 local terms energy: -112.203233 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -353.487937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.487937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.570279 (E_RNA) where: Base-Base interactions energy: -234.998 where: short stacking energy: -118.854 Base-Backbone interact. energy: -0.008 local terms energy: -118.563987 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -34.833 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -333.295693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.295693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.428346 (E_RNA) where: Base-Base interactions energy: -218.703 where: short stacking energy: -107.923 Base-Backbone interact. energy: -0.644 local terms energy: -114.081809 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -30.152 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -320.716226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.716226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.358158 (E_RNA) where: Base-Base interactions energy: -214.717 where: short stacking energy: -104.820 Base-Backbone interact. energy: -1.176 local terms energy: -105.465688 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -315.063274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.435108 (E_RNA) where: Base-Base interactions energy: -204.429 where: short stacking energy: -94.091 Base-Backbone interact. energy: -0.130 local terms energy: -110.876198 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -29.297 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -310.456812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.456812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632581 (E_RNA) where: Base-Base interactions energy: -212.346 where: short stacking energy: -95.356 Base-Backbone interact. energy: -0.516 local terms energy: -97.770923 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -28.426 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: 108 Temperature: 0.900000 Total energy: -382.976160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.976160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100152 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.002 local terms energy: -130.582044 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.393 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -387.141836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.141836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381753 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.713 local terms energy: -132.203494 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -367.549132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.549132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667519 (E_RNA) where: Base-Base interactions energy: -241.191 where: short stacking energy: -118.967 Base-Backbone interact. energy: -2.176 local terms energy: -124.300274 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -32.505 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -355.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202135 (E_RNA) where: Base-Base interactions energy: -230.522 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.058 local terms energy: -124.622096 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -367.504207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.504207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.572969 (E_RNA) where: Base-Base interactions energy: -246.313 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.252 local terms energy: -121.007371 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.258 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -340.860501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.860501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917291 (E_RNA) where: Base-Base interactions energy: -225.738 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.230 local terms energy: -114.949523 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -29.087 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -335.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.477804 (E_RNA) where: Base-Base interactions energy: -217.061 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.100 local terms energy: -118.316853 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -31.065 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -325.162322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.162322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.474459 (E_RNA) where: Base-Base interactions energy: -207.896 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.280 local terms energy: -117.298679 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -30.009 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -307.837047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.064775 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.090 local terms energy: -108.971681 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -25.591 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -306.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.034550 (E_RNA) where: Base-Base interactions energy: -213.297 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.088 local terms energy: -93.648897 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -385.859435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.047866 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.211 local terms energy: -126.994895 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -34.747 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -390.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.039097 (E_RNA) where: Base-Base interactions energy: -260.806 where: short stacking energy: -136.469 Base-Backbone interact. energy: -1.341 local terms energy: -128.891895 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.711 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -371.903960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.124322 (E_RNA) where: Base-Base interactions energy: -241.020 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.636 local terms energy: -130.467571 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.151 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -366.107465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.107465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293777 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.584 local terms energy: -119.072575 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -37.315 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -346.102721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.102721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.357294 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -100.303 Base-Backbone interact. energy: -1.219 local terms energy: -108.955399 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -31.335 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -337.290657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.508941 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.038 local terms energy: -112.507529 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -32.236 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -331.565545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.909303 (E_RNA) where: Base-Base interactions energy: -229.581 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.731 local terms energy: -101.596762 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -26.576 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -337.361680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.361680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.381671 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.860 local terms energy: -113.353989 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -32.536 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -307.846480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.846480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.206257 (E_RNA) where: Base-Base interactions energy: -211.536 where: short stacking energy: -105.782 Base-Backbone interact. energy: 5.207 local terms energy: -101.877185 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -28.058 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -286.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.137633 (E_RNA) where: Base-Base interactions energy: -191.584 where: short stacking energy: -93.122 Base-Backbone interact. energy: 0.434 local terms energy: -95.987102 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -387.717014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.717014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.821546 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -126.173 Base-Backbone interact. energy: -1.252 local terms energy: -131.617809 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.007 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -381.550105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.550105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.569876 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.535 local terms energy: -133.152567 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -33.040 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -386.483655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.869280 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -126.122 Base-Backbone interact. energy: 0.271 local terms energy: -134.912903 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.482 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -373.955252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.955252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.087748 (E_RNA) where: Base-Base interactions energy: -253.123 where: short stacking energy: -127.772 Base-Backbone interact. energy: -0.325 local terms energy: -120.639119 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -36.232 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -336.300794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.789568 (E_RNA) where: Base-Base interactions energy: -217.996 where: short stacking energy: -116.342 Base-Backbone interact. energy: 0.300 local terms energy: -119.093015 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -347.903925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.903925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.105312 (E_RNA) where: Base-Base interactions energy: -237.354 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.145 local terms energy: -110.606231 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -28.909 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -348.121347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.121347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.356290 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -115.546 Base-Backbone interact. energy: -1.954 local terms energy: -119.712783 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -34.160 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -321.456636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.820757 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.342 local terms energy: -112.430838 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -26.104 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -292.841686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.841686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.143761 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.044 local terms energy: -103.762849 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -21.584 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -296.955466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.955466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.781377 (E_RNA) where: Base-Base interactions energy: -196.537 where: short stacking energy: -96.793 Base-Backbone interact. energy: 1.571 local terms energy: -102.816083 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -394.297988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.297988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474363 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.592 local terms energy: -135.856948 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.178 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: 111 Temperature: 0.950000 Total energy: -395.598642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.744331 (E_RNA) where: Base-Base interactions energy: -259.815 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.014 local terms energy: -135.914587 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -386.349217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.349217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357025 (E_RNA) where: Base-Base interactions energy: -259.440 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.304 local terms energy: -126.612652 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -31.513 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -351.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.664850 (E_RNA) where: Base-Base interactions energy: -229.420 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.095 local terms energy: -122.150022 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.183 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -367.912584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.912584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.035118 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.071 local terms energy: -117.157106 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -33.064 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -341.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.875326 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.448 local terms energy: -114.483431 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -35.407 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -326.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.835528 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.370 local terms energy: -105.253130 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -25.849 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -329.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.762523 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.022 local terms energy: -114.920123 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -28.601 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -312.876011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.876011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.304380 (E_RNA) where: Base-Base interactions energy: -212.471 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.277 local terms energy: -100.555493 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -9.863 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -333.378132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.636618 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -110.553 Base-Backbone interact. energy: 0.282 local terms energy: -111.644267 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -31.084 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -391.127534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.127534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.257721 (E_RNA) where: Base-Base interactions energy: -258.183 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.512 local terms energy: -132.563678 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.189 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -392.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939692 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -130.193 Base-Backbone interact. energy: -2.510 local terms energy: -127.788070 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.551 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -388.118949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.118949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.276509 (E_RNA) where: Base-Base interactions energy: -262.984 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.239 local terms energy: -125.052890 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -33.799 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -367.707251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.836074 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -120.776 Base-Backbone interact. energy: -1.209 local terms energy: -129.148370 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.849 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -359.817081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.038161 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -122.880 Base-Backbone interact. energy: -0.402 local terms energy: -126.855109 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.591 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -350.357209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.357209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.955939 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.008 local terms energy: -121.305273 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -36.377 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -342.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.375095 (E_RNA) where: Base-Base interactions energy: -235.074 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.133 local terms energy: -107.167348 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -31.714 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -344.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.424459 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -119.087 Base-Backbone interact. energy: -0.675 local terms energy: -119.685844 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -33.522 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: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -325.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.332437 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.300 local terms energy: -105.302573 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.681 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -308.347887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.730733 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.524 local terms energy: -108.507983 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -28.047 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -383.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.381712 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.680 local terms energy: -129.169231 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -390.910871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.910871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.978055 (E_RNA) where: Base-Base interactions energy: -259.081 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.275 local terms energy: -131.622782 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -39.170 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -380.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.680127 (E_RNA) where: Base-Base interactions energy: -257.221 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.018 local terms energy: -123.441490 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -37.264 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -368.050511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128987 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -121.797 Base-Backbone interact. energy: -0.287 local terms energy: -131.428709 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -33.622 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -346.574228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.574228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613367 (E_RNA) where: Base-Base interactions energy: -234.686 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.408 local terms energy: -111.519449 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -32.026 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: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -348.653172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.653172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888136 (E_RNA) where: Base-Base interactions energy: -241.712 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.860 local terms energy: -106.316652 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -33.103 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -327.984879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.984879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.512389 (E_RNA) where: Base-Base interactions energy: -212.334 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.196 local terms energy: -115.982409 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -317.316482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.395487 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.310 local terms energy: -107.777711 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -27.013 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -307.047254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.523517 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -107.803 Base-Backbone interact. energy: 0.026 local terms energy: -91.429226 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -28.301 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -313.877561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.877561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194786 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.834 local terms energy: -102.458695 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -28.496 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -394.188142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.188142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.588887 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.002 local terms energy: -128.960659 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -395.929806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.929806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.377384 (E_RNA) where: Base-Base interactions energy: -259.143 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.288 local terms energy: -136.946438 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.661 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: 114 Temperature: 1.000000 Total energy: -376.895763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.895763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.046165 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -126.011 Base-Backbone interact. energy: -1.267 local terms energy: -124.821830 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.120 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: 114 Temperature: 1.050000 Total energy: -356.348613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.348613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358265 (E_RNA) where: Base-Base interactions energy: -243.091 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.908 local terms energy: -112.359220 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -31.414 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -366.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388279 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.442 local terms energy: -117.129793 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -32.636 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: 114 Temperature: 1.150000 Total energy: -330.607458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.607458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015861 (E_RNA) where: Base-Base interactions energy: -212.853 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.107 local terms energy: -118.056298 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.457 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -341.449962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.449962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.447133 (E_RNA) where: Base-Base interactions energy: -225.441 where: short stacking energy: -107.417 Base-Backbone interact. energy: -1.113 local terms energy: -115.892900 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -321.901842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019286 (E_RNA) where: Base-Base interactions energy: -208.820 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.629 local terms energy: -112.570001 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.533 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -322.685674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.685674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.846380 (E_RNA) where: Base-Base interactions energy: -215.108 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.372 local terms energy: -107.367327 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -28.331 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -306.064383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.064383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.651220 (E_RNA) where: Base-Base interactions energy: -205.625 where: short stacking energy: -100.748 Base-Backbone interact. energy: 1.140 local terms energy: -102.166398 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -29.799 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -392.798156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.798156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024023 (E_RNA) where: Base-Base interactions energy: -260.001 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.333 local terms energy: -132.689830 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -394.036160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.036160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.339174 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -133.586 Base-Backbone interact. energy: -1.155 local terms energy: -136.300985 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -39.220 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -378.863805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.863805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.054406 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -121.910 Base-Backbone interact. energy: 0.713 local terms energy: -126.347280 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -372.729741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.729741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.863322 (E_RNA) where: Base-Base interactions energy: -250.048 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.007 local terms energy: -122.809034 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -36.411 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -357.508422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.508422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.902941 (E_RNA) where: Base-Base interactions energy: -241.854 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.055 local terms energy: -115.993580 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -34.731 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -356.202991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.202991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.212863 (E_RNA) where: Base-Base interactions energy: -229.691 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.794 local terms energy: -125.728422 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.836 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -327.194547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.194547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.346827 (E_RNA) where: Base-Base interactions energy: -214.735 where: short stacking energy: -105.874 Base-Backbone interact. energy: 1.199 local terms energy: -113.811333 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -29.618 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -327.747559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088899 (E_RNA) where: Base-Base interactions energy: -222.553 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.069 local terms energy: -105.467666 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -29.951 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -314.215306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.215306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.126531 (E_RNA) where: Base-Base interactions energy: -212.664 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.030 local terms energy: -102.431807 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -312.626223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.626223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.790444 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.482 local terms energy: -94.497460 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -27.322 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -392.579034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.699659 (E_RNA) where: Base-Base interactions energy: -258.087 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.635 local terms energy: -133.978177 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.492 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -379.245608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.245608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.359204 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.560 local terms energy: -123.347867 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -30.442 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: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -367.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.973529 (E_RNA) where: Base-Base interactions energy: -249.407 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.000 local terms energy: -118.566159 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -36.193 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: 116 Temperature: 1.050000 Total energy: -362.665832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.665832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.883370 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.003 local terms energy: -118.024212 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -31.122 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -366.192668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.192668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.738320 (E_RNA) where: Base-Base interactions energy: -246.275 where: short stacking energy: -123.754 Base-Backbone interact. energy: 1.406 local terms energy: -121.870041 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -352.483769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.700889 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.354 local terms energy: -114.444713 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -30.468 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -352.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.692348 (E_RNA) where: Base-Base interactions energy: -236.875 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.100 local terms energy: -115.717314 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -34.678 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -322.903943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312366 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.054 local terms energy: -113.635034 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -318.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.562665 (E_RNA) where: Base-Base interactions energy: -226.002 where: short stacking energy: -103.582 Base-Backbone interact. energy: -1.306 local terms energy: -91.254550 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -26.200 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -306.385103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.385103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.695945 (E_RNA) where: Base-Base interactions energy: -204.465 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.026 local terms energy: -102.204878 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -391.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.660810 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.002 local terms energy: -128.518168 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -389.954061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.105218 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.199 local terms energy: -128.207752 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.915 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: 117 Temperature: 1.000000 Total energy: -379.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.526014 (E_RNA) where: Base-Base interactions energy: -248.146 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.615 local terms energy: -130.764438 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.623 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: 117 Temperature: 1.050000 Total energy: -379.674144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.788703 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -129.832 Base-Backbone interact. energy: -1.720 local terms energy: -127.479358 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -37.812 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: 117 Temperature: 1.100000 Total energy: -371.215182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.215182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.300090 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.057 local terms energy: -124.513827 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -35.475 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -341.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.440131 (E_RNA) where: Base-Base interactions energy: -227.846 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.758 local terms energy: -112.836501 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -30.943 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -326.940546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.940546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.340685 (E_RNA) where: Base-Base interactions energy: -223.804 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.524 local terms energy: -103.013077 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -30.873 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -342.486249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.486249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.885492 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.043 local terms energy: -118.177587 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -30.807 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -320.713332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079594 (E_RNA) where: Base-Base interactions energy: -218.694 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.222 local terms energy: -102.162922 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -30.416 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -302.028586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.058698 (E_RNA) where: Base-Base interactions energy: -205.493 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.941 local terms energy: -95.624915 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -29.577 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -397.263394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.338291 (E_RNA) where: Base-Base interactions energy: -271.247 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.129 local terms energy: -125.963006 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -39.393 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: 118 Temperature: 0.950000 Total energy: -381.509361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099424 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.252 local terms energy: -133.383742 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -384.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.848176 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.009 local terms energy: -131.806999 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.776 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -370.060769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195776 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.056 local terms energy: -125.348061 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -38.355 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -355.603320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.603320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.615060 (E_RNA) where: Base-Base interactions energy: -235.049 where: short stacking energy: -114.655 Base-Backbone interact. energy: -0.452 local terms energy: -120.114678 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -36.561 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -346.042578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.042578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.146036 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.197 local terms energy: -113.583983 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -31.646 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -334.985416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.985416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.231692 (E_RNA) where: Base-Base interactions energy: -234.075 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.114 local terms energy: -101.042499 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -24.997 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -342.472302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.472302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.766367 (E_RNA) where: Base-Base interactions energy: -226.684 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.387 local terms energy: -115.695631 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -34.528 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -304.000902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.000902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.330979 (E_RNA) where: Base-Base interactions energy: -202.133 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.003 local terms energy: -102.194710 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -29.359 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -312.756884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.756884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.820661 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.477 local terms energy: -101.361819 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -27.780 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -391.837952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.883643 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.709 local terms energy: -128.830917 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.607 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -375.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.272038 (E_RNA) where: Base-Base interactions energy: -244.917 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.028 local terms energy: -130.327338 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -368.448200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.448200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.480859 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.290 local terms energy: -128.646013 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -31.662 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -369.244360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.244360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493142 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.138 local terms energy: -126.940373 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -339.982041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.390116 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.404 local terms energy: -120.577976 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -357.784525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.784525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149874 (E_RNA) where: Base-Base interactions energy: -239.623 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.011 local terms energy: -118.515482 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.311 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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -324.950973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.950973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057918 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -113.741 Base-Backbone interact. energy: 0.260 local terms energy: -107.648140 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -27.425 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -342.652513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.016537 (E_RNA) where: Base-Base interactions energy: -221.180 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.883 local terms energy: -120.953185 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -33.320 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -331.702941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.702941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.209252 (E_RNA) where: Base-Base interactions energy: -221.403 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.034 local terms energy: -110.772294 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -296.368260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.368260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.702680 (E_RNA) where: Base-Base interactions energy: -198.254 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.053 local terms energy: -98.396207 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.199 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -394.402324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.402324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.660709 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.361 local terms energy: -131.975587 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -387.270741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.650741 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.026 local terms energy: -127.078942 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -378.104565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.104565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203392 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.628 local terms energy: -119.566429 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -35.614 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: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -368.804875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.090665 (E_RNA) where: Base-Base interactions energy: -251.796 where: short stacking energy: -120.552 Base-Backbone interact. energy: -0.004 local terms energy: -117.291100 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -37.971 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -362.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.449277 (E_RNA) where: Base-Base interactions energy: -237.777 where: short stacking energy: -121.312 Base-Backbone interact. energy: -1.556 local terms energy: -123.116382 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -34.732 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -342.898717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.960626 (E_RNA) where: Base-Base interactions energy: -228.250 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.314 local terms energy: -114.396662 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.712 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -342.805335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.805335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.966244 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -103.137 Base-Backbone interact. energy: 1.282 local terms energy: -121.322812 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -31.024 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: 120 Temperature: 1.250000 Total energy: -336.910229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.910229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.321960 (E_RNA) where: Base-Base interactions energy: -221.297 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.832 local terms energy: -115.193639 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -36.217 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -327.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.301301 (E_RNA) where: Base-Base interactions energy: -213.417 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.044 local terms energy: -114.839817 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.764 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -315.205766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.205766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.277210 (E_RNA) where: Base-Base interactions energy: -220.323 where: short stacking energy: -109.579 Base-Backbone interact. energy: 0.499 local terms energy: -95.453048 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -29.320 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -386.734798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.734798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.755333 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.435 local terms energy: -133.035733 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -38.584 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -389.267122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.267122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.395459 (E_RNA) where: Base-Base interactions energy: -265.052 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.141 local terms energy: -124.201842 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -37.996 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -381.072357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.072357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.294864 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -127.970 Base-Backbone interact. energy: -1.596 local terms energy: -119.371667 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.458 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: 121 Temperature: 1.050000 Total energy: -371.150340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207093 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.030 local terms energy: -120.219952 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -361.856829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.856829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218136 (E_RNA) where: Base-Base interactions energy: -232.611 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.016 local terms energy: -129.591063 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -40.157 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -329.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.718297 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.049 local terms energy: -110.306674 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -28.642 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -344.681887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.681887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301588 (E_RNA) where: Base-Base interactions energy: -229.804 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.605 local terms energy: -114.892637 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -329.293894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.335762 (E_RNA) where: Base-Base interactions energy: -213.954 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.218 local terms energy: -115.164120 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -28.396 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -302.958013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.958013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.108646 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.283 local terms energy: -93.974985 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -26.900 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -291.276060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.276060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.863711 (E_RNA) where: Base-Base interactions energy: -189.672 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.410 local terms energy: -101.781244 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -390.446418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.446418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.708730 (E_RNA) where: Base-Base interactions energy: -257.552 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.280 local terms energy: -132.877316 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.296 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -391.729565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.729565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.922748 (E_RNA) where: Base-Base interactions energy: -266.232 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.004 local terms energy: -125.687100 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -373.374797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.374797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.625122 (E_RNA) where: Base-Base interactions energy: -251.664 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.426 local terms energy: -121.534826 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -379.107125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.107125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.266580 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -127.159 Base-Backbone interact. energy: -0.130 local terms energy: -129.620906 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -37.099 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -363.450267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.609427 (E_RNA) where: Base-Base interactions energy: -240.836 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.045 local terms energy: -122.728906 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -36.675 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -346.609781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.609781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898169 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.478 local terms energy: -121.344674 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -338.384784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.384784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.499963 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -104.767 Base-Backbone interact. energy: -1.335 local terms energy: -116.377583 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -31.241 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -323.654182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.654182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.297764 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -99.200 Base-Backbone interact. energy: -1.464 local terms energy: -103.472802 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -288.118644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.118644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.854194 (E_RNA) where: Base-Base interactions energy: -187.590 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.404 local terms energy: -104.860248 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -322.011531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.242945 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.099 local terms energy: -99.482959 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -30.993 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -393.000490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.000490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178796 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.312 local terms energy: -133.904023 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -38.437 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -383.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202599 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -130.731 Base-Backbone interact. energy: -1.023 local terms energy: -128.633517 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.529 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -380.946592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.123463 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.269 local terms energy: -125.318471 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -33.301 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: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -378.162077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.162077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.321101 (E_RNA) where: Base-Base interactions energy: -250.846 where: short stacking energy: -130.083 Base-Backbone interact. energy: 0.822 local terms energy: -128.297117 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.269 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -363.808459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.808459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.941380 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -114.259 Base-Backbone interact. energy: -1.022 local terms energy: -117.888383 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -35.041 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -346.781310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.781310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.545744 (E_RNA) where: Base-Base interactions energy: -226.444 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.299 local terms energy: -120.802926 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -347.674363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.674363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.064433 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -115.708 Base-Backbone interact. energy: -0.035 local terms energy: -116.955731 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -33.509 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -334.091698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.091698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.601111 (E_RNA) where: Base-Base interactions energy: -225.159 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.686 local terms energy: -108.756385 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -31.021 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -334.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.914510 (E_RNA) where: Base-Base interactions energy: -231.175 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.053 local terms energy: -103.686943 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -28.590 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -310.594200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.594200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.102081 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.201 local terms energy: -108.456730 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -392.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.458275 (E_RNA) where: Base-Base interactions energy: -261.156 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.078 local terms energy: -131.223407 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.657 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -390.906426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.906426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127313 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.450 local terms energy: -125.952261 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -35.612 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -376.355629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.699048 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.112 local terms energy: -133.340907 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -35.987 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -363.695030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.695030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.840474 (E_RNA) where: Base-Base interactions energy: -241.265 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.303 local terms energy: -122.272263 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -32.098 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -362.433698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.433698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.511174 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.130 local terms energy: -119.636781 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -31.624 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -349.754830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.754830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.802058 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.737 local terms energy: -125.717656 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -32.061 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -345.278080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.278080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.533702 (E_RNA) where: Base-Base interactions energy: -227.754 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.368 local terms energy: -117.411788 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -32.458 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: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -341.203551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.203551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291521 (E_RNA) where: Base-Base interactions energy: -225.730 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.732 local terms energy: -114.829576 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -28.872 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: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -330.019029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.019029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.142631 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -118.075 Base-Backbone interact. energy: 0.233 local terms energy: -100.057610 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -34.098 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -312.165126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.302842 (E_RNA) where: Base-Base interactions energy: -221.593 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.494 local terms energy: -90.215957 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -23.193 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -406.092111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.092111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.196664 (E_RNA) where: Base-Base interactions energy: -263.428 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.297 local terms energy: -142.471651 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -40.104 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: 125 Temperature: 0.950000 Total energy: -391.088181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.088181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.107608 (E_RNA) where: Base-Base interactions energy: -262.331 where: short stacking energy: -125.836 Base-Backbone interact. energy: -0.003 local terms energy: -128.773602 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.328 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -369.100760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.100760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.170316 (E_RNA) where: Base-Base interactions energy: -240.446 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.244 local terms energy: -128.480288 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.422 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: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -376.627373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.810265 (E_RNA) where: Base-Base interactions energy: -244.454 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.109 local terms energy: -132.248026 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -33.446 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -343.533745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.533745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.768770 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.077 local terms energy: -115.603503 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -31.863 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -346.247822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255756 (E_RNA) where: Base-Base interactions energy: -238.790 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.295 local terms energy: -107.170861 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -32.465 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: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -353.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.818841 (E_RNA) where: Base-Base interactions energy: -244.105 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.124 local terms energy: -109.589673 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -29.592 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -335.219090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.219090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758869 (E_RNA) where: Base-Base interactions energy: -220.282 where: short stacking energy: -113.176 Base-Backbone interact. energy: 1.438 local terms energy: -116.914618 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -303.941360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.941360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141105 (E_RNA) where: Base-Base interactions energy: -200.335 where: short stacking energy: -89.557 Base-Backbone interact. energy: -1.442 local terms energy: -102.364218 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -23.306 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -309.526360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.526360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.078342 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.315 local terms energy: -100.013881 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -26.833 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -405.285729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.285729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.517901 (E_RNA) where: Base-Base interactions energy: -272.083 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.786 local terms energy: -132.648710 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -40.238 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -393.387410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.387410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.448349 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.629 local terms energy: -129.818267 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -41.287 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -389.270553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.270553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.428535 (E_RNA) where: Base-Base interactions energy: -258.693 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.078 local terms energy: -130.657371 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -38.069 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -367.774193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.774193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.862511 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -122.426 Base-Backbone interact. energy: -2.691 local terms energy: -124.235348 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -33.900 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -350.324443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.414775 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.203 local terms energy: -118.742892 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -33.084 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: 126 Temperature: 1.150000 Total energy: -336.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.543332 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.096 local terms energy: -117.373530 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.260 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -341.763410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.763410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.028477 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -113.558 Base-Backbone interact. energy: 0.509 local terms energy: -113.097466 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -34.760 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: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -327.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.444753 (E_RNA) where: Base-Base interactions energy: -218.689 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.024 local terms energy: -109.731331 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -28.128 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -332.162949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.162949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.479081 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.317 local terms energy: -106.022697 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -31.130 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -308.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.127199 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -88.868 Base-Backbone interact. energy: -1.496 local terms energy: -109.137680 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -24.695 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: 127 Temperature: 0.900000 Total energy: -405.515050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.580833 (E_RNA) where: Base-Base interactions energy: -269.265 where: short stacking energy: -138.092 Base-Backbone interact. energy: 1.830 local terms energy: -138.145701 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.647 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -390.675954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.675954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.748068 (E_RNA) where: Base-Base interactions energy: -261.358 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.177 local terms energy: -129.212568 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -37.295 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -371.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096762 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.014 local terms energy: -122.039503 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -39.226 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -361.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021731 (E_RNA) where: Base-Base interactions energy: -242.919 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.025 local terms energy: -119.077655 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -34.027 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -353.583533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.583533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.848941 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.752 local terms energy: -115.446482 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -34.207 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: 127 Temperature: 1.150000 Total energy: -348.082327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.082327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257500 (E_RNA) where: Base-Base interactions energy: -234.359 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.205 local terms energy: -113.693886 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -31.986 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -320.676683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.128969 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.575 local terms energy: -110.386508 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -34.454 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -328.850377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.850377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939066 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -108.238 Base-Backbone interact. energy: -1.438 local terms energy: -110.922452 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -31.341 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -310.069286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.235337 (E_RNA) where: Base-Base interactions energy: -208.535 where: short stacking energy: -99.523 Base-Backbone interact. energy: -1.106 local terms energy: -100.594563 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -29.222 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -302.084048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.084048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.288403 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -90.926 Base-Backbone interact. energy: 0.679 local terms energy: -105.385171 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -29.920 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -390.669743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.669743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.000878 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.066 local terms energy: -128.090648 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.645 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -382.155028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.194567 (E_RNA) where: Base-Base interactions energy: -254.520 where: short stacking energy: -131.280 Base-Backbone interact. energy: 0.912 local terms energy: -128.586573 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -36.829 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -377.289851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.289851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.564532 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -119.524 Base-Backbone interact. energy: -0.295 local terms energy: -126.873724 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -38.203 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -372.601005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.601005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919496 (E_RNA) where: Base-Base interactions energy: -245.336 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.157 local terms energy: -127.425692 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -356.793601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.793601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.844329 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.088 local terms energy: -117.121449 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -31.575 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -333.525703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.525703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.691557 (E_RNA) where: Base-Base interactions energy: -225.932 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.951 local terms energy: -106.808250 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -322.698445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.698445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.955834 (E_RNA) where: Base-Base interactions energy: -227.002 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.232 local terms energy: -95.721895 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -27.685 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -329.484167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.484167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803729 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.090 local terms energy: -113.493405 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -31.730 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -322.786200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.786200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.933890 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.223 local terms energy: -115.182549 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -26.034 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -304.759823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.759823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.979698 (E_RNA) where: Base-Base interactions energy: -207.105 where: short stacking energy: -97.400 Base-Backbone interact. energy: -0.265 local terms energy: -97.610486 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -28.449 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -386.848586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.848586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.216417 (E_RNA) where: Base-Base interactions energy: -251.454 where: short stacking energy: -127.336 Base-Backbone interact. energy: -2.933 local terms energy: -132.829889 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -36.687 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -395.087929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.087929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.201866 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.056 local terms energy: -136.630000 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -39.423 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -378.009947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.009947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.247078 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.100 local terms energy: -132.190603 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -37.852 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: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -369.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398060 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.260 local terms energy: -122.459173 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -370.915509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.180519 (E_RNA) where: Base-Base interactions energy: -243.621 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.011 local terms energy: -127.548324 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -42.195 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -340.388998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.388998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.546279 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.480 local terms energy: -113.829282 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -28.415 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -337.094104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.094104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.438825 (E_RNA) where: Base-Base interactions energy: -225.262 where: short stacking energy: -111.481 Base-Backbone interact. energy: -2.778 local terms energy: -109.398522 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -33.813 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: 129 Temperature: 1.250000 Total energy: -338.145212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.145212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.229903 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -116.197 Base-Backbone interact. energy: -1.204 local terms energy: -115.400038 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -32.592 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: 129 Temperature: 1.300000 Total energy: -345.314054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.314054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.700959 (E_RNA) where: Base-Base interactions energy: -228.000 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.398 local terms energy: -117.302949 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -30.126 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -307.352939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.352939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.271633 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.153 local terms energy: -105.463132 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -399.244801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281752 (E_RNA) where: Base-Base interactions energy: -256.275 where: short stacking energy: -119.128 Base-Backbone interact. energy: -1.179 local terms energy: -141.828368 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.502 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -384.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.500692 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.010 local terms energy: -127.328514 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -41.725 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -385.091207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.091207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273803 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.019 local terms energy: -118.839440 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -33.549 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: 130 Temperature: 1.050000 Total energy: -378.434471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.434471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.471488 (E_RNA) where: Base-Base interactions energy: -252.512 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.016 local terms energy: -125.943367 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.587 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -365.599132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810794 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.695 local terms energy: -123.184223 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -36.055 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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -350.197883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.336645 (E_RNA) where: Base-Base interactions energy: -234.014 where: short stacking energy: -107.364 Base-Backbone interact. energy: -1.217 local terms energy: -115.105895 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -29.207 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -346.979554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.159639 (E_RNA) where: Base-Base interactions energy: -235.716 where: short stacking energy: -120.184 Base-Backbone interact. energy: 0.314 local terms energy: -111.758341 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -33.725 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: 130 Temperature: 1.250000 Total energy: -327.125491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.125491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.375915 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -99.215 Base-Backbone interact. energy: -0.479 local terms energy: -111.909181 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -29.908 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -324.613247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.613247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.396701 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -109.495 Base-Backbone interact. energy: 2.155 local terms energy: -108.027792 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -326.835849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.835849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800014 (E_RNA) where: Base-Base interactions energy: -217.890 where: short stacking energy: -113.820 Base-Backbone interact. energy: 1.648 local terms energy: -111.558415 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -35.679 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -406.613014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.613014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.703396 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -139.210 Base-Backbone interact. energy: 0.466 local terms energy: -140.522442 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -41.956 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -393.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.969155 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -133.039 Base-Backbone interact. energy: -1.285 local terms energy: -135.257433 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -377.365822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.800186 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.273 local terms energy: -118.899023 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -379.036504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.036504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130938 (E_RNA) where: Base-Base interactions energy: -254.903 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.004 local terms energy: -124.224342 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -41.817 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -351.803237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.803237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.120149 (E_RNA) where: Base-Base interactions energy: -228.492 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.164 local terms energy: -123.463477 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -34.974 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -352.291074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.291074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.485387 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.682 local terms energy: -124.425920 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -30.446 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -346.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.763685 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.004 local terms energy: -102.339153 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -332.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.314177 (E_RNA) where: Base-Base interactions energy: -217.469 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.695 local terms energy: -114.150054 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.536 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -311.494933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.494933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153215 (E_RNA) where: Base-Base interactions energy: -206.270 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.457 local terms energy: -105.426273 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -28.460 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -302.369367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.369367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.174814 (E_RNA) where: Base-Base interactions energy: -203.610 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.023 local terms energy: -99.542512 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -402.010622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.010622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.066587 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.007 local terms energy: -139.380174 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.965 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -391.074933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.292234 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.313 local terms energy: -137.332457 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -375.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.936265 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -122.471 Base-Backbone interact. energy: 0.026 local terms energy: -117.808725 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -32.544 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -375.841989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.992448 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.397 local terms energy: -125.204071 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -35.144 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -371.641992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.641992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.823859 (E_RNA) where: Base-Base interactions energy: -245.284 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.086 local terms energy: -126.454380 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.793 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -358.784918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.784918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.441520 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.552 local terms energy: -119.030077 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -29.571 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -332.749772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.749772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.855816 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -96.829 Base-Backbone interact. energy: -0.599 local terms energy: -115.236242 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -30.293 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -341.140691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.140691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.459890 (E_RNA) where: Base-Base interactions energy: -222.364 where: short stacking energy: -111.483 Base-Backbone interact. energy: 0.417 local terms energy: -119.512619 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -30.949 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -320.749465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.749465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819620 (E_RNA) where: Base-Base interactions energy: -218.088 where: short stacking energy: -102.506 Base-Backbone interact. energy: 1.068 local terms energy: -103.799909 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -26.509 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -309.670334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.670334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.673263 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.632 local terms energy: -99.971605 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -28.210 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -395.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.529009 (E_RNA) where: Base-Base interactions energy: -258.925 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.009 local terms energy: -136.595206 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.971 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -378.460390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.460390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.460390 (E_RNA) where: Base-Base interactions energy: -255.183 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.868 local terms energy: -122.409864 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -37.999 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -387.411653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644872 (E_RNA) where: Base-Base interactions energy: -253.188 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.737 local terms energy: -133.719652 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -36.261 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -377.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.194717 (E_RNA) where: Base-Base interactions energy: -254.337 where: short stacking energy: -127.859 Base-Backbone interact. energy: -0.432 local terms energy: -123.425571 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -37.320 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -372.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.735362 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -118.670 Base-Backbone interact. energy: 0.138 local terms energy: -129.600168 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -39.655 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: 133 Temperature: 1.150000 Total energy: -352.948459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.948459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.967300 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.006 local terms energy: -120.405831 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -33.641 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -330.271441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.271441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.696688 (E_RNA) where: Base-Base interactions energy: -218.570 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.248 local terms energy: -111.878961 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -330.177921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.592421 (E_RNA) where: Base-Base interactions energy: -220.806 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.746 local terms energy: -109.039556 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -306.601653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.550435 (E_RNA) where: Base-Base interactions energy: -207.269 where: short stacking energy: -99.556 Base-Backbone interact. energy: -0.103 local terms energy: -100.179083 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -295.863941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.863941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.399866 (E_RNA) where: Base-Base interactions energy: -198.585 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.319 local terms energy: -97.495502 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -27.501 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.484311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.507594 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.305 local terms energy: -123.889725 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -37.008 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -386.892069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.892069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013312 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.136 local terms energy: -130.613791 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.718 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -386.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337591 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -134.691 Base-Backbone interact. energy: -1.106 local terms energy: -127.842085 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -38.772 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -383.551139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.551139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562432 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.443 local terms energy: -132.064511 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -37.358 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -367.360279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.569622 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.753 local terms energy: -120.898244 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -38.604 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -356.248522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.248522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748370 (E_RNA) where: Base-Base interactions energy: -247.635 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.101 local terms energy: -109.011990 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -33.378 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -340.225978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.225978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.588818 (E_RNA) where: Base-Base interactions energy: -228.851 where: short stacking energy: -117.885 Base-Backbone interact. energy: 1.719 local terms energy: -113.456400 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -26.598 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -322.831378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.831378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.151690 (E_RNA) where: Base-Base interactions energy: -215.315 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.344 local terms energy: -107.492688 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -27.412 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -316.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.083657 (E_RNA) where: Base-Base interactions energy: -210.947 where: short stacking energy: -109.916 Base-Backbone interact. energy: 0.297 local terms energy: -106.433027 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -28.717 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -281.027608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.027608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.691303 (E_RNA) where: Base-Base interactions energy: -187.090 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.272 local terms energy: -94.329540 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -390.584851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.011072 (E_RNA) where: Base-Base interactions energy: -265.434 where: short stacking energy: -136.415 Base-Backbone interact. energy: -1.091 local terms energy: -124.485433 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -398.389697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.389697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.413564 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.293 local terms energy: -128.977616 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -38.693 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -374.664819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.664819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.058402 (E_RNA) where: Base-Base interactions energy: -239.811 where: short stacking energy: -111.553 Base-Backbone interact. energy: -0.576 local terms energy: -134.671051 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -380.150629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.150629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.220640 (E_RNA) where: Base-Base interactions energy: -257.189 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.087 local terms energy: -122.944631 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -34.893 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: 135 Temperature: 1.100000 Total energy: -362.156557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.156557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085733 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.403 local terms energy: -130.124414 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -339.076246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.356467 (E_RNA) where: Base-Base interactions energy: -216.724 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.177 local terms energy: -122.455698 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -351.868161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.989563 (E_RNA) where: Base-Base interactions energy: -244.114 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.043 local terms energy: -107.832053 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -29.945 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -312.626350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.626350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.840938 (E_RNA) where: Base-Base interactions energy: -210.711 where: short stacking energy: -103.803 Base-Backbone interact. energy: 0.848 local terms energy: -102.977920 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -27.638 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -324.055496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.055496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.079870 (E_RNA) where: Base-Base interactions energy: -217.299 where: short stacking energy: -104.544 Base-Backbone interact. energy: -1.198 local terms energy: -105.582215 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -26.832 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -307.068350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.068350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.832555 (E_RNA) where: Base-Base interactions energy: -196.716 where: short stacking energy: -91.494 Base-Backbone interact. energy: -0.449 local terms energy: -110.667664 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -28.307 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -397.032499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.032499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.417072 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.438 local terms energy: -135.665794 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -36.829 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -376.957886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.957886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235011 (E_RNA) where: Base-Base interactions energy: -244.273 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.594 local terms energy: -132.368110 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -379.314916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.569926 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.010 local terms energy: -125.348789 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -354.877457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.877457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.171969 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -113.894 Base-Backbone interact. energy: -0.382 local terms energy: -116.132159 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -348.042510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.042510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.189194 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.449 local terms energy: -116.327311 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -31.249 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -331.982919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.600861 (E_RNA) where: Base-Base interactions energy: -215.747 where: short stacking energy: -102.597 Base-Backbone interact. energy: 0.055 local terms energy: -116.908522 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -342.877441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.877441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011482 (E_RNA) where: Base-Base interactions energy: -222.735 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.136 local terms energy: -120.140934 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -29.430 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -345.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.049085 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -99.726 Base-Backbone interact. energy: 0.044 local terms energy: -119.253479 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -34.907 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -316.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.419054 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.391 local terms energy: -96.862138 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -28.352 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -316.202481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.691868 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -105.151 Base-Backbone interact. energy: -0.198 local terms energy: -108.635860 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -395.473263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.946120 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.454 local terms energy: -136.303324 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -38.736 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: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -380.744721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.871644 (E_RNA) where: Base-Base interactions energy: -255.455 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.083 local terms energy: -125.333019 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.072 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -367.172728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.417949 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.002 local terms energy: -115.657445 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -353.090418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.335376 (E_RNA) where: Base-Base interactions energy: -233.516 where: short stacking energy: -114.922 Base-Backbone interact. energy: 0.377 local terms energy: -120.197051 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.275 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: 137 Temperature: 1.100000 Total energy: -354.529809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.974368 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.634 local terms energy: -121.559191 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.826 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -363.359215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.513064 (E_RNA) where: Base-Base interactions energy: -245.896 where: short stacking energy: -120.621 Base-Backbone interact. energy: 0.764 local terms energy: -118.381096 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -36.046 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: 137 Temperature: 1.200000 Total energy: -336.385344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.385344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.505063 (E_RNA) where: Base-Base interactions energy: -214.326 where: short stacking energy: -110.701 Base-Backbone interact. energy: 0.473 local terms energy: -122.652243 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -29.703 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -337.742251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.742251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.927177 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.932 local terms energy: -111.104511 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -30.127 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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -306.872339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.872339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.350865 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.137 local terms energy: -98.128881 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -26.159 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: 137 Temperature: 1.350000 Total energy: -321.230010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.230010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516451 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.498 local terms energy: -115.242829 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -31.844 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -395.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768444 (E_RNA) where: Base-Base interactions energy: -260.132 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.074 local terms energy: -135.563160 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -392.052890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.101805 (E_RNA) where: Base-Base interactions energy: -256.334 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.216 local terms energy: -135.551863 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.372 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -355.192117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.299708 (E_RNA) where: Base-Base interactions energy: -244.910 where: short stacking energy: -123.422 Base-Backbone interact. energy: -1.273 local terms energy: -109.116078 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -33.919 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -377.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.064424 (E_RNA) where: Base-Base interactions energy: -247.446 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.279 local terms energy: -130.339693 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -32.349 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: 138 Temperature: 1.100000 Total energy: -356.658655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.658655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.127952 (E_RNA) where: Base-Base interactions energy: -238.450 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.326 local terms energy: -118.351480 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -340.303242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.607845 (E_RNA) where: Base-Base interactions energy: -230.106 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.743 local terms energy: -109.759011 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -32.065 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: 138 Temperature: 1.200000 Total energy: -332.893682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.893682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.058505 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -120.005 Base-Backbone interact. energy: 1.120 local terms energy: -107.106521 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -32.896 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -335.668083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.668083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.987608 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.187 local terms energy: -119.178189 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.248 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -315.599286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.831680 (E_RNA) where: Base-Base interactions energy: -204.135 where: short stacking energy: -107.193 Base-Backbone interact. energy: -1.342 local terms energy: -111.354691 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -311.639543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.148004 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.597 local terms energy: -103.127735 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -389.559328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.559328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758183 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.716 local terms energy: -128.504052 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -39.545 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -383.247614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.247614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247614 (E_RNA) where: Base-Base interactions energy: -257.348 where: short stacking energy: -129.315 Base-Backbone interact. energy: -1.152 local terms energy: -124.747846 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.126 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -373.254819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268272 (E_RNA) where: Base-Base interactions energy: -248.207 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.763 local terms energy: -124.298746 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.054 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -360.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.011544 (E_RNA) where: Base-Base interactions energy: -239.137 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.249 local terms energy: -121.625105 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -34.253 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -363.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308032 (E_RNA) where: Base-Base interactions energy: -240.622 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.188 local terms energy: -122.497911 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -34.270 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -347.561675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.561675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.765273 (E_RNA) where: Base-Base interactions energy: -231.852 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.398 local terms energy: -115.515875 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -34.821 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -338.695025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.695025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089367 (E_RNA) where: Base-Base interactions energy: -221.332 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.194 local terms energy: -117.563884 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -30.666 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -326.887541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.887541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083784 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.057 local terms energy: -112.121262 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -33.177 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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -313.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.263261 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -92.858 Base-Backbone interact. energy: -0.403 local terms energy: -108.970243 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -28.739 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -325.054088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.054088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.705914 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.155 local terms energy: -105.411619 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -24.461 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -388.354208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.354208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451109 (E_RNA) where: Base-Base interactions energy: -251.218 where: short stacking energy: -126.449 Base-Backbone interact. energy: -0.908 local terms energy: -136.324981 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -388.052557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.052557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.150487 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.052 local terms energy: -127.316651 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -35.398 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -381.362259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.362259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524433 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.142 local terms energy: -124.440312 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -34.600 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -375.359925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.359925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.399921 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.137 local terms energy: -120.805716 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -35.466 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -356.490493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.490493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.802667 (E_RNA) where: Base-Base interactions energy: -233.827 where: short stacking energy: -114.148 Base-Backbone interact. energy: 0.583 local terms energy: -123.558895 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.120 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -346.242917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.242917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.262775 (E_RNA) where: Base-Base interactions energy: -231.561 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.055 local terms energy: -114.646873 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -34.023 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -330.983288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.983288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.035940 (E_RNA) where: Base-Base interactions energy: -208.739 where: short stacking energy: -97.301 Base-Backbone interact. energy: -1.293 local terms energy: -121.003798 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -30.918 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -328.961445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.961445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.191664 (E_RNA) where: Base-Base interactions energy: -207.575 where: short stacking energy: -104.232 Base-Backbone interact. energy: -0.579 local terms energy: -121.037685 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -30.691 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -308.521743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.014422 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -84.492 Base-Backbone interact. energy: -1.515 local terms energy: -108.174385 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -27.419 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -310.158673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.158673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.590889 (E_RNA) where: Base-Base interactions energy: -209.734 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.605 local terms energy: -100.251440 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -399.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291398 (E_RNA) where: Base-Base interactions energy: -263.841 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.788 local terms energy: -134.662291 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.344 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -396.444424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.444424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.496261 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -136.859 Base-Backbone interact. energy: 0.982 local terms energy: -132.522612 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.429 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -385.403150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524376 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.698 local terms energy: -133.897519 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -34.477 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -374.490756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.490756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.709797 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.008 local terms energy: -119.574881 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.065 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -358.399702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.399702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.499429 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -112.217 Base-Backbone interact. energy: -0.412 local terms energy: -126.171106 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -35.603 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -335.416933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.416933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.461670 (E_RNA) where: Base-Base interactions energy: -230.104 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.009 local terms energy: -105.349037 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -31.873 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -339.780598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.780598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.135278 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.915 local terms energy: -118.062937 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -34.865 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -351.785815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.785815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.947297 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -123.171 Base-Backbone interact. energy: 0.598 local terms energy: -109.081858 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -34.015 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: 141 Temperature: 1.300000 Total energy: -331.953918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.953918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523391 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.739 local terms energy: -114.511450 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -31.323 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -313.640318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.640318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.851541 (E_RNA) where: Base-Base interactions energy: -211.935 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.939 local terms energy: -100.977503 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -29.757 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -401.995836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.995836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.088875 (E_RNA) where: Base-Base interactions energy: -263.768 where: short stacking energy: -127.755 Base-Backbone interact. energy: -1.683 local terms energy: -136.637730 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.779 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: 142 Temperature: 0.950000 Total energy: -388.576857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.576857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.704715 (E_RNA) where: Base-Base interactions energy: -258.919 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.347 local terms energy: -129.438392 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -35.553 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -391.376975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.376975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678766 (E_RNA) where: Base-Base interactions energy: -253.595 where: short stacking energy: -139.074 Base-Backbone interact. energy: -0.025 local terms energy: -138.057852 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -364.895981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.895981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.201175 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.008 local terms energy: -115.765199 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -359.110327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.110327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.414822 (E_RNA) where: Base-Base interactions energy: -242.101 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.020 local terms energy: -117.294344 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -31.548 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -335.254179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.254179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.311393 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -102.872 Base-Backbone interact. energy: -0.253 local terms energy: -114.907590 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -31.977 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -320.071813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.071813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274142 (E_RNA) where: Base-Base interactions energy: -209.805 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.338 local terms energy: -110.131499 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -28.762 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -322.946741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.314888 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.253 local terms energy: -108.618008 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -317.473465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.878005 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.200 local terms energy: -104.726678 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -32.163 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -300.036938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.084764 (E_RNA) where: Base-Base interactions energy: -199.046 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.002 local terms energy: -101.037071 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -25.881 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -403.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.438611 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.017 local terms energy: -138.350880 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.102 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: 143 Temperature: 0.950000 Total energy: -387.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.156354 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.017 local terms energy: -134.021029 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -39.091 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -381.176963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.176963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.638270 (E_RNA) where: Base-Base interactions energy: -249.791 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.018 local terms energy: -131.829785 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -35.165 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -378.108575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.108575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.321689 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.257 local terms energy: -118.759357 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -37.548 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -354.985523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.985523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.275946 (E_RNA) where: Base-Base interactions energy: -235.475 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.072 local terms energy: -119.729274 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -33.121 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -341.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.087565 (E_RNA) where: Base-Base interactions energy: -223.650 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.035 local terms energy: -118.402906 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -30.273 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: 143 Temperature: 1.200000 Total energy: -324.627105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.627105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882536 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.372 local terms energy: -109.289129 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -32.112 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: 143 Temperature: 1.250000 Total energy: -324.682767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.682767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.190926 (E_RNA) where: Base-Base interactions energy: -211.854 where: short stacking energy: -93.845 Base-Backbone interact. energy: -1.198 local terms energy: -112.138427 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -328.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.242368 (E_RNA) where: Base-Base interactions energy: -211.613 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.308 local terms energy: -117.321507 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -315.026830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.026830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.275882 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -105.581 Base-Backbone interact. energy: 0.700 local terms energy: -94.860092 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -26.766 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -402.769631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.769631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.851712 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.077 local terms energy: -142.287911 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -36.668 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -382.162898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.162898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.243927 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.001 local terms energy: -126.503195 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.938 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -377.577055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.577055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.038298 (E_RNA) where: Base-Base interactions energy: -245.427 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.318 local terms energy: -132.293468 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.437 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -369.625298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.625298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820891 (E_RNA) where: Base-Base interactions energy: -247.396 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.073 local terms energy: -122.351369 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -34.674 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -371.802306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.802306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.941021 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -120.489 Base-Backbone interact. energy: 0.242 local terms energy: -125.640305 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -33.780 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -355.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809627 (E_RNA) where: Base-Base interactions energy: -234.501 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.678 local terms energy: -120.630221 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -35.869 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -350.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.561327 (E_RNA) where: Base-Base interactions energy: -230.803 where: short stacking energy: -114.615 Base-Backbone interact. energy: -1.031 local terms energy: -118.727479 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -351.675961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.675961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.898358 (E_RNA) where: Base-Base interactions energy: -237.184 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.676 local terms energy: -114.037683 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -32.146 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -315.103901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.103901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.170369 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.237 local terms energy: -103.533338 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -29.034 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -321.983785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.557920 (E_RNA) where: Base-Base interactions energy: -202.985 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.079 local terms energy: -119.493535 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -400.801715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.801715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.989929 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.010 local terms energy: -129.597274 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -40.491 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -390.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.850200 (E_RNA) where: Base-Base interactions energy: -259.273 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.046 local terms energy: -131.531054 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -367.891245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.891245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989555 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.218 local terms energy: -130.604413 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -35.406 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -370.540951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.540951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.784148 (E_RNA) where: Base-Base interactions energy: -251.539 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.255 local terms energy: -118.989734 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -36.750 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -351.915826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.915826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.280935 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.632 local terms energy: -116.833285 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -30.755 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -348.742581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.742581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.891597 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.273 local terms energy: -115.015793 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -36.063 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -333.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.207916 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.184 local terms energy: -114.477159 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -34.896 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -333.210683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.210683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.326208 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.314 local terms energy: -110.215128 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -33.066 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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -312.917116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.917116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.238222 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -96.871 Base-Backbone interact. energy: -1.189 local terms energy: -100.044275 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -27.824 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -312.538353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.538353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.368898 (E_RNA) where: Base-Base interactions energy: -199.870 where: short stacking energy: -97.760 Base-Backbone interact. energy: -0.049 local terms energy: -113.449889 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -403.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.401140 (E_RNA) where: Base-Base interactions energy: -265.380 where: short stacking energy: -130.062 Base-Backbone interact. energy: 2.134 local terms energy: -140.154890 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -40.015 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -391.904607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.904607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.108656 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.333 local terms energy: -132.512700 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.597 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -361.976895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.976895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.046641 (E_RNA) where: Base-Base interactions energy: -243.362 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.932 local terms energy: -117.752856 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -28.094 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -356.929212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.214553 (E_RNA) where: Base-Base interactions energy: -233.351 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.662 local terms energy: -123.200864 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -31.936 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -351.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.097828 (E_RNA) where: Base-Base interactions energy: -220.417 where: short stacking energy: -110.647 Base-Backbone interact. energy: -1.394 local terms energy: -130.287136 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -31.250 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -353.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.098933 (E_RNA) where: Base-Base interactions energy: -246.838 where: short stacking energy: -106.036 Base-Backbone interact. energy: 3.382 local terms energy: -110.642718 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -331.050054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.050054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327103 (E_RNA) where: Base-Base interactions energy: -224.635 where: short stacking energy: -108.825 Base-Backbone interact. energy: -0.016 local terms energy: -106.676609 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -32.572 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -338.392720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.453216 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -114.286 Base-Backbone interact. energy: 0.872 local terms energy: -111.691993 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -27.697 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -322.940489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.080366 (E_RNA) where: Base-Base interactions energy: -216.721 where: short stacking energy: -97.768 Base-Backbone interact. energy: -1.070 local terms energy: -105.289796 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -26.590 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: 146 Temperature: 1.350000 Total energy: -317.911724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.911724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.295470 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.011 local terms energy: -107.092636 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -31.118 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -393.960051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.028663 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.032 local terms energy: -126.571187 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.917 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -383.517996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.517996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.630381 (E_RNA) where: Base-Base interactions energy: -252.451 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.478 local terms energy: -130.701396 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -32.704 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -377.290138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.396288 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.294 local terms energy: -123.291272 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -31.521 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -377.952578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.990278 (E_RNA) where: Base-Base interactions energy: -248.414 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.062 local terms energy: -129.514445 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -35.872 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -336.694495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.694495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.119403 (E_RNA) where: Base-Base interactions energy: -223.124 where: short stacking energy: -115.593 Base-Backbone interact. energy: -1.570 local terms energy: -112.425152 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -360.785062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.785062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.921194 (E_RNA) where: Base-Base interactions energy: -242.896 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.042 local terms energy: -117.983455 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -36.210 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -354.418102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.418102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.818128 (E_RNA) where: Base-Base interactions energy: -234.144 where: short stacking energy: -106.235 Base-Backbone interact. energy: -0.432 local terms energy: -120.242728 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -31.818 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -319.821741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.821741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241245 (E_RNA) where: Base-Base interactions energy: -222.094 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.247 local terms energy: -97.900108 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -325.219199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.219199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830313 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.367 local terms energy: -114.009211 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -31.778 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -309.741486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.741486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.882965 (E_RNA) where: Base-Base interactions energy: -215.952 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.213 local terms energy: -93.717874 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -24.780 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -400.415454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.485549 (E_RNA) where: Base-Base interactions energy: -261.966 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.916 local terms energy: -137.603503 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.791 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -392.111239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.111239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.180232 (E_RNA) where: Base-Base interactions energy: -261.859 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.031 local terms energy: -130.290237 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.866 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -373.432188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711436 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.186 local terms energy: -133.841294 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -359.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962169 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.009 local terms energy: -119.695492 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -350.405038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.405038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.767577 (E_RNA) where: Base-Base interactions energy: -235.380 where: short stacking energy: -117.408 Base-Backbone interact. energy: -1.022 local terms energy: -114.365983 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -30.060 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -338.202664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.370916 (E_RNA) where: Base-Base interactions energy: -220.435 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.897 local terms energy: -117.038380 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -30.993 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -326.989808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389246 (E_RNA) where: Base-Base interactions energy: -215.623 where: short stacking energy: -104.215 Base-Backbone interact. energy: -0.009 local terms energy: -111.757080 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -27.854 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -314.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.137530 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.104 local terms energy: -105.003491 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -334.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.844633 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -107.492 Base-Backbone interact. energy: 0.070 local terms energy: -110.733691 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.086 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: 148 Temperature: 1.350000 Total energy: -314.017201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.017201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.183462 (E_RNA) where: Base-Base interactions energy: -212.927 where: short stacking energy: -93.358 Base-Backbone interact. energy: -0.162 local terms energy: -101.094869 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -25.251 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -394.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.778464 (E_RNA) where: Base-Base interactions energy: -263.676 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.317 local terms energy: -130.786362 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -392.177009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.177009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.183388 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.090 local terms energy: -130.769863 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -37.921 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -379.817752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.817752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383949 (E_RNA) where: Base-Base interactions energy: -248.762 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.208 local terms energy: -131.414097 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -379.602682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.699860 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.105 local terms energy: -128.115851 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -354.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.285406 (E_RNA) where: Base-Base interactions energy: -239.455 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.640 local terms energy: -114.189956 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -34.004 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -338.611813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.611813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784914 (E_RNA) where: Base-Base interactions energy: -220.471 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.572 local terms energy: -117.742420 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -31.620 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -330.636424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.636424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.086480 (E_RNA) where: Base-Base interactions energy: -222.752 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.801 local terms energy: -107.533636 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -336.862000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.862000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.025216 (E_RNA) where: Base-Base interactions energy: -231.266 where: short stacking energy: -105.506 Base-Backbone interact. energy: -1.675 local terms energy: -104.083654 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.922 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -325.201995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.201995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.353109 (E_RNA) where: Base-Base interactions energy: -213.890 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.539 local terms energy: -111.924256 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -292.212127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.212127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.471626 (E_RNA) where: Base-Base interactions energy: -193.883 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.203 local terms energy: -98.385969 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -23.118 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -402.935885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.935885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.312556 (E_RNA) where: Base-Base interactions energy: -266.594 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.306 local terms energy: -136.412112 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -378.173126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208155 (E_RNA) where: Base-Base interactions energy: -248.568 where: short stacking energy: -125.369 Base-Backbone interact. energy: -0.230 local terms energy: -129.409777 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -33.701 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -377.176057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.176057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.668340 (E_RNA) where: Base-Base interactions energy: -251.024 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.007 local terms energy: -126.637499 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -36.494 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: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -383.263554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.263554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.466395 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.098 local terms energy: -131.494006 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -361.138931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.170937 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.313 local terms energy: -120.719182 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -34.306 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -346.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.452300 (E_RNA) where: Base-Base interactions energy: -233.709 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.089 local terms energy: -112.653762 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -34.990 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -338.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326149 (E_RNA) where: Base-Base interactions energy: -224.066 where: short stacking energy: -111.673 Base-Backbone interact. energy: 0.068 local terms energy: -115.328812 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -31.785 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -324.595562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.595562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.866378 (E_RNA) where: Base-Base interactions energy: -217.732 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.044 local terms energy: -107.090400 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -34.417 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: 150 Temperature: 1.300000 Total energy: -306.725115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.725115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.214764 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.223 local terms energy: -98.576116 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -328.839915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.223770 (E_RNA) where: Base-Base interactions energy: -221.999 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.870 local terms energy: -106.355137 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -26.658 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -401.450285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.450285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468955 (E_RNA) where: Base-Base interactions energy: -259.309 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.020 local terms energy: -142.139451 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -41.404 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -391.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.515963 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.001 local terms energy: -128.340217 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -38.456 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: 151 Temperature: 1.000000 Total energy: -375.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640978 (E_RNA) where: Base-Base interactions energy: -247.675 where: short stacking energy: -127.476 Base-Backbone interact. energy: -0.062 local terms energy: -127.903963 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -39.209 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -373.446200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.446200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.725117 (E_RNA) where: Base-Base interactions energy: -249.001 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.637 local terms energy: -124.087311 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -370.009662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.071194 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.252 local terms energy: -121.671167 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -36.822 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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -344.602252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.958729 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -118.372 Base-Backbone interact. energy: -0.118 local terms energy: -109.122258 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -35.904 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -340.064602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.064602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.381981 (E_RNA) where: Base-Base interactions energy: -224.012 where: short stacking energy: -119.670 Base-Backbone interact. energy: -2.342 local terms energy: -114.027723 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -32.993 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -324.699420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.699420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.938973 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -101.114 Base-Backbone interact. energy: -1.248 local terms energy: -101.499896 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.160 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -323.576778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.576778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.651507 (E_RNA) where: Base-Base interactions energy: -213.523 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.614 local terms energy: -109.515177 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -24.209 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -320.758249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.758249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.094933 (E_RNA) where: Base-Base interactions energy: -217.507 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.389 local terms energy: -103.198947 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -28.074 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -393.070004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.070004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.256275 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.070 local terms energy: -131.353898 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -395.519846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.519846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.608245 (E_RNA) where: Base-Base interactions energy: -261.126 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.462 local terms energy: -134.020053 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -380.832368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.832368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.967256 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.459 local terms energy: -125.037084 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -33.906 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -372.413506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936255 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.532 local terms energy: -127.135102 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.142 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -365.617373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.617373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.726079 (E_RNA) where: Base-Base interactions energy: -247.155 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.680 local terms energy: -117.891161 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -33.814 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -360.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.674273 (E_RNA) where: Base-Base interactions energy: -246.197 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.170 local terms energy: -114.307420 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -335.978006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.978006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.188285 (E_RNA) where: Base-Base interactions energy: -225.123 where: short stacking energy: -112.218 Base-Backbone interact. energy: 0.107 local terms energy: -111.171916 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -334.281944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.281944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859705 (E_RNA) where: Base-Base interactions energy: -221.632 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.570 local terms energy: -112.657193 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.207 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: 152 Temperature: 1.300000 Total energy: -308.947998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.947998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.219471 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.158 local terms energy: -103.781550 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -25.706 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -306.598713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.837981 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -103.302 Base-Backbone interact. energy: 0.978 local terms energy: -91.174686 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -26.249 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -392.329672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.478958 (E_RNA) where: Base-Base interactions energy: -259.177 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.003 local terms energy: -133.298574 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -34.779 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -394.878604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.878604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.952699 (E_RNA) where: Base-Base interactions energy: -260.805 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.226 local terms energy: -133.922113 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -376.436354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.134994 (E_RNA) where: Base-Base interactions energy: -247.427 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.056 local terms energy: -129.652173 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -372.054759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.054759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.160875 (E_RNA) where: Base-Base interactions energy: -247.516 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.085 local terms energy: -124.559882 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -38.372 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -363.613326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126858 (E_RNA) where: Base-Base interactions energy: -238.739 where: short stacking energy: -117.201 Base-Backbone interact. energy: -2.138 local terms energy: -123.250130 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -339.827139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136200 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.100 local terms energy: -123.656916 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -32.702 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -338.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.106126 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -106.051 Base-Backbone interact. energy: 0.155 local terms energy: -106.513559 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -28.170 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -331.550813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.550813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.895188 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -108.776 Base-Backbone interact. energy: -1.367 local terms energy: -109.919533 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -31.388 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -314.176762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.176762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.441121 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -100.255 Base-Backbone interact. energy: -1.869 local terms energy: -99.293905 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -28.282 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -326.572376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.879842 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.931 local terms energy: -100.762899 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -27.927 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -395.615223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.794987 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.706 local terms energy: -126.625300 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -384.934060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960359 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.034 local terms energy: -129.750044 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -37.821 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -381.035968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.527800 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.004 local terms energy: -126.604393 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -360.928217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.042421 (E_RNA) where: Base-Base interactions energy: -237.561 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.679 local terms energy: -122.802612 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.214 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -357.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.930071 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.019 local terms energy: -125.748729 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -32.449 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -350.633218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.633218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.759459 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.032 local terms energy: -125.049835 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -33.294 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: 154 Temperature: 1.200000 Total energy: -335.718645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.718645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.050851 (E_RNA) where: Base-Base interactions energy: -227.093 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.211 local terms energy: -108.747190 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -29.338 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -345.573712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.573712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.003720 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.243 local terms energy: -110.699239 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -34.495 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: 154 Temperature: 1.300000 Total energy: -327.661526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.661526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845013 (E_RNA) where: Base-Base interactions energy: -214.547 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.119 local terms energy: -113.179912 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -29.223 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -322.740408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.740408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.904010 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.267 local terms energy: -106.789240 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -29.923 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -385.818923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.818923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854602 (E_RNA) where: Base-Base interactions energy: -249.302 where: short stacking energy: -123.335 Base-Backbone interact. energy: -0.024 local terms energy: -136.528486 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -36.065 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -387.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678771 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.069 local terms energy: -133.086834 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -38.735 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -379.213874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.213874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.484206 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -128.048 Base-Backbone interact. energy: 0.909 local terms energy: -118.819784 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.716 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -352.257607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.257607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.458466 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.014 local terms energy: -116.684193 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -33.224 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -354.766562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.766562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.164489 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.060 local terms energy: -124.923436 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -339.053001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.053001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.217049 (E_RNA) where: Base-Base interactions energy: -233.538 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.376 local terms energy: -105.302211 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -29.747 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -331.083483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.083483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503618 (E_RNA) where: Base-Base interactions energy: -225.870 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.512 local terms energy: -105.121640 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -332.758970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.758970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.356670 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.307 local terms energy: -120.504956 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -34.310 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -320.435569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.435569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.714413 (E_RNA) where: Base-Base interactions energy: -207.101 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.401 local terms energy: -113.212482 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -26.000 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -315.467494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.640046 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.171 local terms energy: -103.630255 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -26.393 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -372.543068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740241 (E_RNA) where: Base-Base interactions energy: -237.533 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.919 local terms energy: -134.288673 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.675 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -396.809547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.809547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917588 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -133.706 Base-Backbone interact. energy: -1.388 local terms energy: -134.792860 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.690 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -378.268892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.268892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397098 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -128.596 Base-Backbone interact. energy: -0.037 local terms energy: -118.682220 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -35.329 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -358.592762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.911176 (E_RNA) where: Base-Base interactions energy: -241.572 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.031 local terms energy: -117.308346 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -359.919570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.919570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.101139 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.201 local terms energy: -119.496854 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.463 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -341.736908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.736908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.827633 (E_RNA) where: Base-Base interactions energy: -226.227 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.067 local terms energy: -115.533558 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -31.494 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -337.204879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.204879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692840 (E_RNA) where: Base-Base interactions energy: -216.249 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.104 local terms energy: -121.339831 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -30.186 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -330.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.912893 (E_RNA) where: Base-Base interactions energy: -220.607 where: short stacking energy: -112.847 Base-Backbone interact. energy: 0.506 local terms energy: -110.811937 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -28.445 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -324.219422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.219422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.271468 (E_RNA) where: Base-Base interactions energy: -217.538 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.121 local terms energy: -106.612846 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -30.017 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -297.477343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.477343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.803014 (E_RNA) where: Base-Base interactions energy: -203.093 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.132 local terms energy: -94.578209 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -25.750 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -378.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.499066 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.038 local terms energy: -133.620072 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -35.712 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -393.888663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128962 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.449 local terms energy: -134.229280 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -379.741840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.996851 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -133.206 Base-Backbone interact. energy: -2.177 local terms energy: -122.525999 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.333 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -358.459791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.459791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.587019 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.234 local terms energy: -113.411396 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -29.944 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -356.095472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.095472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.593715 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.059 local terms energy: -112.652294 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -31.534 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -353.156060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.156060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475730 (E_RNA) where: Base-Base interactions energy: -241.901 where: short stacking energy: -113.740 Base-Backbone interact. energy: 0.815 local terms energy: -112.389147 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -32.869 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -342.345224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.345224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.521386 (E_RNA) where: Base-Base interactions energy: -237.062 where: short stacking energy: -108.539 Base-Backbone interact. energy: 2.310 local terms energy: -107.769745 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -311.269431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.549897 (E_RNA) where: Base-Base interactions energy: -205.493 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.353 local terms energy: -105.704305 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -26.017 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -323.851419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118035 (E_RNA) where: Base-Base interactions energy: -209.422 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.325 local terms energy: -114.370966 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -27.253 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -303.063398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.063398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.342745 (E_RNA) where: Base-Base interactions energy: -205.978 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.048 local terms energy: -97.316301 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -27.852 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: 158 Temperature: 0.900000 Total energy: -405.856279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.856279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.865731 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.503 local terms energy: -139.249304 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.669 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -392.710154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.710154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844751 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.899 local terms energy: -135.662246 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -36.660 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -373.450658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.450658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587283 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.195 local terms energy: -128.550638 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -34.221 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -362.449232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.449232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.584924 (E_RNA) where: Base-Base interactions energy: -238.704 where: short stacking energy: -117.508 Base-Backbone interact. energy: 0.133 local terms energy: -124.013804 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -36.667 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -349.909887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.097289 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.117 local terms energy: -120.047729 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -31.262 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -360.404794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.404794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.568869 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.466 local terms energy: -120.968811 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -31.891 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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -331.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.718088 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.251 local terms energy: -110.858112 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -27.991 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -332.906328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.906328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.042981 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -101.796 Base-Backbone interact. energy: 0.259 local terms energy: -113.756993 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -32.281 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -334.275341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.275341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.539977 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.723 local terms energy: -111.790008 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -30.574 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -327.423077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.423077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.973510 (E_RNA) where: Base-Base interactions energy: -213.965 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.202 local terms energy: -115.806337 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -403.696244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.696244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.750193 (E_RNA) where: Base-Base interactions energy: -272.788 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.004 local terms energy: -130.957586 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -38.877 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -379.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605398 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.084 local terms energy: -119.039840 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -379.517973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.517973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.899582 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.240 local terms energy: -125.547380 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -35.734 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -365.026808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.026808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525464 (E_RNA) where: Base-Base interactions energy: -240.464 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.240 local terms energy: -124.821319 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -367.454269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.454269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.575573 (E_RNA) where: Base-Base interactions energy: -235.773 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.860 local terms energy: -130.942530 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.019 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -346.450542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.450542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.599511 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.376 local terms energy: -120.916252 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -33.619 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -317.947630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.947630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.051210 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -96.559 Base-Backbone interact. energy: 0.916 local terms energy: -113.327443 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -28.284 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -333.463575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.463575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.576004 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.006 local terms energy: -106.554821 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -27.642 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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -317.819126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.148624 (E_RNA) where: Base-Base interactions energy: -208.619 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.059 local terms energy: -109.470788 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -26.572 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -318.059276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.059276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.093310 (E_RNA) where: Base-Base interactions energy: -215.980 where: short stacking energy: -104.465 Base-Backbone interact. energy: 0.922 local terms energy: -103.035191 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -28.096 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -400.136617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.136617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.193095 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.113 local terms energy: -133.417016 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.072 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -389.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.232497 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.299 local terms energy: -129.825717 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.933 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -375.525159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.525159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.557188 (E_RNA) where: Base-Base interactions energy: -253.867 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.021 local terms energy: -121.669119 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.734 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -381.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.854262 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.003 local terms energy: -123.341761 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -35.410 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -349.540052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.540052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.077854 (E_RNA) where: Base-Base interactions energy: -231.635 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.200 local terms energy: -118.242452 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -325.373804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.373804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.468460 (E_RNA) where: Base-Base interactions energy: -211.985 where: short stacking energy: -92.700 Base-Backbone interact. energy: -0.442 local terms energy: -113.041463 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -24.376 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -346.361536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.361536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.399041 (E_RNA) where: Base-Base interactions energy: -221.609 where: short stacking energy: -98.790 Base-Backbone interact. energy: 0.636 local terms energy: -125.426246 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -32.696 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -326.362296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.766718 (E_RNA) where: Base-Base interactions energy: -222.415 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.302 local terms energy: -104.050021 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -29.954 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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -311.474171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.474171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.572263 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -103.550 Base-Backbone interact. energy: -0.363 local terms energy: -91.914588 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -28.320 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -328.753296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.842251 (E_RNA) where: Base-Base interactions energy: -218.453 where: short stacking energy: -108.593 Base-Backbone interact. energy: -0.001 local terms energy: -110.388623 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -33.177 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -380.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587723 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -125.838 Base-Backbone interact. energy: 0.012 local terms energy: -129.455187 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.173 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -393.912117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.994461 (E_RNA) where: Base-Base interactions energy: -259.870 where: short stacking energy: -134.130 Base-Backbone interact. energy: 0.053 local terms energy: -134.176815 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -39.321 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -379.463783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.463783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576177 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.001 local terms energy: -115.946948 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -39.875 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -355.404723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497851 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.770 local terms energy: -119.143359 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -31.899 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -364.206473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.206473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.224279 (E_RNA) where: Base-Base interactions energy: -245.102 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.012 local terms energy: -119.110379 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.146 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -343.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.539946 (E_RNA) where: Base-Base interactions energy: -224.483 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.001 local terms energy: -119.055595 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -37.297 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -338.243885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.243885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308418 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -106.457 Base-Backbone interact. energy: -1.501 local terms energy: -112.493645 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -31.286 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -321.420270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.457648 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -100.903 Base-Backbone interact. energy: -0.619 local terms energy: -108.188458 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -26.026 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -325.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.291356 (E_RNA) where: Base-Base interactions energy: -207.010 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.815 local terms energy: -117.465829 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -28.018 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -302.977749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.977749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890833 (E_RNA) where: Base-Base interactions energy: -192.727 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.081 local terms energy: -111.082643 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -396.169327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.169327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.237719 (E_RNA) where: Base-Base interactions energy: -260.171 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.355 local terms energy: -135.711067 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.055 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: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -376.167624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.210285 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.041 local terms energy: -122.262270 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -34.987 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -373.593556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675424 (E_RNA) where: Base-Base interactions energy: -239.708 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.005 local terms energy: -133.962938 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -33.579 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -355.480067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.480067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790796 (E_RNA) where: Base-Base interactions energy: -229.319 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.493 local terms energy: -125.978705 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -33.961 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -366.647123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.647123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.809583 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.243 local terms energy: -122.329799 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -35.656 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -337.197277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.197277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.453435 (E_RNA) where: Base-Base interactions energy: -223.635 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.014 local terms energy: -113.804516 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -350.318804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.762686 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -107.392 Base-Backbone interact. energy: -2.619 local terms energy: -119.548843 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -38.079 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -328.301097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.301097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.626652 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.771 local terms energy: -110.518171 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.118 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -328.568524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.568524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.650443 (E_RNA) where: Base-Base interactions energy: -224.065 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.063 local terms energy: -104.521621 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -31.539 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -307.454784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.454784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569479 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.126 local terms energy: -102.814524 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -28.112 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -388.661821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854281 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.388 local terms energy: -127.844062 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.243 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: 163 Temperature: 0.950000 Total energy: -374.534993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.534993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750302 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.301 local terms energy: -130.114523 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -368.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.885352 (E_RNA) where: Base-Base interactions energy: -245.282 where: short stacking energy: -114.882 Base-Backbone interact. energy: 0.039 local terms energy: -123.642343 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -33.943 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -372.438521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.438521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.888670 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.008 local terms energy: -126.229332 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -346.640388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.640388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.681648 (E_RNA) where: Base-Base interactions energy: -232.710 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.740 local terms energy: -113.231132 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -23.661 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -363.914983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.914983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.162452 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.102 local terms energy: -123.412072 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -35.258 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -345.458337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.700734 (E_RNA) where: Base-Base interactions energy: -227.453 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.605 local terms energy: -117.642243 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -339.084746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.084746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064853 (E_RNA) where: Base-Base interactions energy: -223.474 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.038 local terms energy: -116.552250 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -31.704 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -305.322323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.322323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.961593 (E_RNA) where: Base-Base interactions energy: -194.587 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.763 local terms energy: -110.611207 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -27.642 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -303.508795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.508795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850751 (E_RNA) where: Base-Base interactions energy: -201.794 where: short stacking energy: -91.377 Base-Backbone interact. energy: 0.599 local terms energy: -102.656253 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -399.518287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.518287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.534717 (E_RNA) where: Base-Base interactions energy: -265.459 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.359 local terms energy: -133.716246 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -38.494 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -387.963951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.963951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030166 (E_RNA) where: Base-Base interactions energy: -253.374 where: short stacking energy: -125.722 Base-Backbone interact. energy: -1.120 local terms energy: -133.535994 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -382.184520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.184520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314461 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.709 local terms energy: -129.274575 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.362 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -361.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.466306 (E_RNA) where: Base-Base interactions energy: -241.933 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.693 local terms energy: -118.840371 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -30.625 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -380.085202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.085202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.211768 (E_RNA) where: Base-Base interactions energy: -244.770 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.123 local terms energy: -135.318416 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -36.373 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -337.213330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.278007 (E_RNA) where: Base-Base interactions energy: -228.480 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.370 local terms energy: -108.427414 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -30.875 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: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -343.144857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.548149 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.030 local terms energy: -109.725537 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -31.883 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -340.629355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.031840 (E_RNA) where: Base-Base interactions energy: -221.602 where: short stacking energy: -102.128 Base-Backbone interact. energy: 0.678 local terms energy: -120.108235 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -32.821 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -315.587658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.587658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.108742 (E_RNA) where: Base-Base interactions energy: -210.118 where: short stacking energy: -106.462 Base-Backbone interact. energy: 1.262 local terms energy: -107.253001 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -28.881 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -300.452870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.452870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.809505 (E_RNA) where: Base-Base interactions energy: -203.316 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.064 local terms energy: -97.429336 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -24.389 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: 165 Temperature: 0.900000 Total energy: -393.969326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.969326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.010818 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.080 local terms energy: -135.081669 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -35.428 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: 165 Temperature: 0.950000 Total energy: -381.990767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.990767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.026880 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.324 local terms energy: -124.492466 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -35.911 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -376.635419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.635419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.939644 (E_RNA) where: Base-Base interactions energy: -251.945 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.054 local terms energy: -124.940996 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.802 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -371.721902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.721902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967093 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.341 local terms energy: -127.494394 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.325 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -343.266550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.266550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.390271 (E_RNA) where: Base-Base interactions energy: -223.463 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.074 local terms energy: -119.852825 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -30.642 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -353.345571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.915999 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.011 local terms energy: -112.413569 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -33.295 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: 165 Temperature: 1.200000 Total energy: -334.915944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.915944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.153323 (E_RNA) where: Base-Base interactions energy: -220.247 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.001 local terms energy: -114.905266 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -35.276 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -334.819206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.819206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.147722 (E_RNA) where: Base-Base interactions energy: -213.679 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.020 local terms energy: -121.448848 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.602 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: 165 Temperature: 1.300000 Total energy: -315.231619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.231619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.495703 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.646 local terms energy: -111.881262 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.420 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -310.109480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518945 (E_RNA) where: Base-Base interactions energy: -201.151 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.191 local terms energy: -109.177245 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -26.834 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -386.814488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075924 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.890 local terms energy: -128.576775 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -37.947 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -391.836353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.836353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.995512 (E_RNA) where: Base-Base interactions energy: -260.334 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.273 local terms energy: -131.388693 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -39.757 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: 166 Temperature: 1.000000 Total energy: -396.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.092884 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -138.276 Base-Backbone interact. energy: -1.525 local terms energy: -131.852492 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -372.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745557 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.256 local terms energy: -128.221517 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -32.577 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -365.938480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.938480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.100068 (E_RNA) where: Base-Base interactions energy: -237.258 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.389 local terms energy: -128.453027 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.713 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: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -364.441489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.441489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099896 (E_RNA) where: Base-Base interactions energy: -246.232 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.086 local terms energy: -118.782300 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -334.852037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.852037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894638 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.016 local terms energy: -105.845709 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -35.161 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -321.526359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.526359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850195 (E_RNA) where: Base-Base interactions energy: -214.760 where: short stacking energy: -106.223 Base-Backbone interact. energy: -1.110 local terms energy: -105.980033 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -23.081 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -315.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.476399 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -108.460 Base-Backbone interact. energy: 1.332 local terms energy: -102.993079 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -301.778711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.778711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951951 (E_RNA) where: Base-Base interactions energy: -205.807 where: short stacking energy: -102.140 Base-Backbone interact. energy: -1.182 local terms energy: -94.962931 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -25.039 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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -384.131305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313575 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.441 local terms energy: -127.687680 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.132 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -388.270899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.270899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.608442 (E_RNA) where: Base-Base interactions energy: -258.558 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.013 local terms energy: -130.037251 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -35.757 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: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -382.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561034 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.318 local terms energy: -126.752946 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -38.632 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -369.416406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.416406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966238 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.856 local terms energy: -128.612784 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -37.182 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -358.998720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.241988 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.168 local terms energy: -121.102511 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -31.615 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: 167 Temperature: 1.150000 Total energy: -364.857104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.857104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.131477 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.336 local terms energy: -115.337213 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -346.953403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.953403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.032855 (E_RNA) where: Base-Base interactions energy: -233.215 where: short stacking energy: -108.756 Base-Backbone interact. energy: -0.098 local terms energy: -113.719385 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -31.201 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -320.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.223929 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.633 local terms energy: -106.803899 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -30.813 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: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -318.962607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.962607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377250 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.641 local terms energy: -104.259547 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -27.671 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -308.175618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.175618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.751886 (E_RNA) where: Base-Base interactions energy: -199.836 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.266 local terms energy: -108.649155 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -31.987 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -387.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396401 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.285 local terms energy: -136.455282 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -35.997 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -391.427546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516108 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -133.253 Base-Backbone interact. energy: 0.059 local terms energy: -131.258271 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -39.051 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -362.506077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.506077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.633855 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.004 local terms energy: -125.327497 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -31.149 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -375.755282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.755282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.091246 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.047 local terms energy: -126.008243 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -348.970943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.142228 (E_RNA) where: Base-Base interactions energy: -223.871 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.310 local terms energy: -124.961440 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -33.262 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -348.360867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.938385 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.006 local terms energy: -117.737339 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -350.976788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.976788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.226278 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.736 local terms energy: -119.128404 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -35.465 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -339.693582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.693582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.048204 (E_RNA) where: Base-Base interactions energy: -230.815 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.281 local terms energy: -108.952824 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -31.412 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -319.979046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.979046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.234364 (E_RNA) where: Base-Base interactions energy: -215.239 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.033 local terms energy: -104.961771 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -33.442 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -304.276968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.276968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.399662 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -102.849 Base-Backbone interact. energy: 1.335 local terms energy: -97.433950 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -25.019 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -391.706653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.706653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.706653 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.008 local terms energy: -130.143044 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.996 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -384.397283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507995 (E_RNA) where: Base-Base interactions energy: -255.378 where: short stacking energy: -122.930 Base-Backbone interact. energy: 0.316 local terms energy: -129.445638 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.027 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -383.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.064399 (E_RNA) where: Base-Base interactions energy: -247.811 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.002 local terms energy: -136.251168 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -375.072638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.072638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.335217 (E_RNA) where: Base-Base interactions energy: -247.834 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.037 local terms energy: -127.463623 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -359.208989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.208989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033451 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.453 local terms energy: -120.831188 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -352.483133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.483133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.577384 (E_RNA) where: Base-Base interactions energy: -236.877 where: short stacking energy: -103.227 Base-Backbone interact. energy: -0.213 local terms energy: -115.487235 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -33.661 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -337.763220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.819056 (E_RNA) where: Base-Base interactions energy: -228.931 where: short stacking energy: -115.099 Base-Backbone interact. energy: -1.228 local terms energy: -107.660818 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -28.763 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -313.403768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.403768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.772735 (E_RNA) where: Base-Base interactions energy: -201.712 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.614 local terms energy: -111.446256 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -318.080953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.327174 (E_RNA) where: Base-Base interactions energy: -214.111 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.156 local terms energy: -104.059639 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -30.261 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -302.218025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.000725 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.249 local terms energy: -96.451113 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -400.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.564561 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.004 local terms energy: -139.212783 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -42.872 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -390.379533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.379533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.481919 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.006 local terms energy: -128.425198 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -37.244 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -377.854902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.041886 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.196 local terms energy: -124.062823 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.354 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: 170 Temperature: 1.050000 Total energy: -360.805871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.849468 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.511 local terms energy: -123.783916 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -35.119 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -352.408583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.408583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.140205 (E_RNA) where: Base-Base interactions energy: -235.936 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.657 local terms energy: -116.547357 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -350.028378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.028378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318130 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.025 local terms energy: -108.947591 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -345.897519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.897519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022313 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -113.219 Base-Backbone interact. energy: 0.331 local terms energy: -107.354248 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -33.050 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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -344.158367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.158367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.470290 (E_RNA) where: Base-Base interactions energy: -225.965 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.164 local terms energy: -118.341742 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -34.202 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -323.362634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.362634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.748737 (E_RNA) where: Base-Base interactions energy: -214.149 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.461 local terms energy: -109.138859 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -297.689200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.689200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181044 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.741 local terms energy: -104.953533 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.224 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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -403.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.803114 (E_RNA) where: Base-Base interactions energy: -261.055 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.085 local terms energy: -142.663714 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.484 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -393.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387853 (E_RNA) where: Base-Base interactions energy: -262.882 where: short stacking energy: -132.426 Base-Backbone interact. energy: 0.642 local terms energy: -131.148295 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -40.625 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -387.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.882123 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.180 local terms energy: -134.965363 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -358.727408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.174748 (E_RNA) where: Base-Base interactions energy: -240.681 where: short stacking energy: -117.943 Base-Backbone interact. energy: -2.019 local terms energy: -116.474586 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -360.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.320228 (E_RNA) where: Base-Base interactions energy: -227.505 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.094 local terms energy: -133.721231 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -34.936 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -358.034550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.621061 (E_RNA) where: Base-Base interactions energy: -244.975 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.005 local terms energy: -113.641662 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -337.099607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.099607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.262373 (E_RNA) where: Base-Base interactions energy: -233.728 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.504 local terms energy: -103.030249 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -34.678 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -338.955285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.955285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.418215 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -105.402 Base-Backbone interact. energy: 2.287 local terms energy: -117.571865 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -33.330 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -322.774877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.985553 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -94.213 Base-Backbone interact. energy: 1.123 local terms energy: -106.952147 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -24.236 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -288.596983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.596983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845701 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.026 local terms energy: -101.114859 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -28.885 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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -393.040970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.040970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.176627 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -123.950 Base-Backbone interact. energy: -1.503 local terms energy: -131.158857 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -398.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.856614 (E_RNA) where: Base-Base interactions energy: -260.172 where: short stacking energy: -131.452 Base-Backbone interact. energy: -3.963 local terms energy: -134.722408 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -38.611 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -382.501688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.501688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575674 (E_RNA) where: Base-Base interactions energy: -253.839 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.066 local terms energy: -128.670343 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -37.491 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: 172 Temperature: 1.050000 Total energy: -363.446204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.446204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.630624 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.008 local terms energy: -124.296385 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -29.928 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -366.511284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.511284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.624697 (E_RNA) where: Base-Base interactions energy: -245.167 where: short stacking energy: -125.826 Base-Backbone interact. energy: 1.242 local terms energy: -122.699597 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.077 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: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -363.465930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.781989 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.658 local terms energy: -118.482701 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -36.767 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -345.474571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.474571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.959058 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.044 local terms energy: -101.529837 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -33.080 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -336.313912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.313912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709053 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.459 local terms energy: -113.649231 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -29.969 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -318.573033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.573033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.840549 (E_RNA) where: Base-Base interactions energy: -212.985 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.144 local terms energy: -105.711655 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -29.802 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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -313.601466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.601466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.862696 (E_RNA) where: Base-Base interactions energy: -202.621 where: short stacking energy: -104.050 Base-Backbone interact. energy: -0.944 local terms energy: -110.297918 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -401.575738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.575738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.678731 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.003 local terms energy: -130.088636 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.008 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -390.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334029 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.518 local terms energy: -125.861846 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -370.922116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.922116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978312 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.976 local terms energy: -121.613586 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.118 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -373.833541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.833541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.891273 (E_RNA) where: Base-Base interactions energy: -251.860 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.145 local terms energy: -121.886118 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.547 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -365.783714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.783714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.789137 (E_RNA) where: Base-Base interactions energy: -242.148 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.002 local terms energy: -123.638492 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.670 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -350.255391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.255391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.433880 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.067 local terms energy: -123.243169 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -35.188 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -326.678639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.678639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.252039 (E_RNA) where: Base-Base interactions energy: -216.491 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.075 local terms energy: -110.686886 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -27.946 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -332.118992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.118992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.397836 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.062 local terms energy: -121.858917 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -28.649 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -331.346275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.346275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.876410 (E_RNA) where: Base-Base interactions energy: -225.051 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.441 local terms energy: -106.384037 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -314.147751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.147751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.595347 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -88.811 Base-Backbone interact. energy: 2.911 local terms energy: -110.959772 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -23.729 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: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -404.676974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.676974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.728204 (E_RNA) where: Base-Base interactions energy: -267.467 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.233 local terms energy: -137.029157 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.160 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.803814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945753 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.003 local terms energy: -127.580697 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.090 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: 174 Temperature: 1.000000 Total energy: -396.489062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797242 (E_RNA) where: Base-Base interactions energy: -262.581 where: short stacking energy: -133.260 Base-Backbone interact. energy: -1.606 local terms energy: -132.609825 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.497 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -369.087365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.114630 (E_RNA) where: Base-Base interactions energy: -248.830 where: short stacking energy: -126.488 Base-Backbone interact. energy: -0.735 local terms energy: -119.549335 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.477 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -348.468234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.468234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542551 (E_RNA) where: Base-Base interactions energy: -235.892 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.707 local terms energy: -111.943824 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -33.089 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -343.196647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.196647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.632547 (E_RNA) where: Base-Base interactions energy: -226.130 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.727 local terms energy: -116.775289 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -330.301124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534802 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.389 local terms energy: -113.388407 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -28.797 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -324.224202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.375787 (E_RNA) where: Base-Base interactions energy: -211.561 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.081 local terms energy: -112.734342 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -25.144 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -336.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.029343 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.627 local terms energy: -119.190145 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -34.354 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -316.970917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.970917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.101053 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.152 local terms energy: -99.577075 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -31.593 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -389.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.605715 (E_RNA) where: Base-Base interactions energy: -254.917 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.225 local terms energy: -134.464130 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -36.658 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -392.364406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.364406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.453838 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -130.564 Base-Backbone interact. energy: 0.290 local terms energy: -132.580309 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -38.402 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -381.177349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.177349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.216903 (E_RNA) where: Base-Base interactions energy: -255.991 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.018 local terms energy: -125.207550 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -38.869 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -376.355740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.455599 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -126.960 Base-Backbone interact. energy: 1.257 local terms energy: -124.277776 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -32.356 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: 175 Temperature: 1.100000 Total energy: -354.893743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.893743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.250635 (E_RNA) where: Base-Base interactions energy: -239.271 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.141 local terms energy: -115.839164 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -31.534 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -346.596331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.596331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.953555 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -110.757 Base-Backbone interact. energy: -0.232 local terms energy: -125.108889 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -34.262 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -342.100645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.100645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.247889 (E_RNA) where: Base-Base interactions energy: -221.670 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.397 local terms energy: -120.181063 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -30.935 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -323.783906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.208454 (E_RNA) where: Base-Base interactions energy: -212.532 where: short stacking energy: -107.267 Base-Backbone interact. energy: -1.750 local terms energy: -109.926517 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -33.438 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -335.243187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.243187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.746428 (E_RNA) where: Base-Base interactions energy: -225.266 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.024 local terms energy: -110.455681 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -32.218 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -314.508597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.508597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.787150 (E_RNA) where: Base-Base interactions energy: -207.921 where: short stacking energy: -98.798 Base-Backbone interact. energy: -1.131 local terms energy: -105.735067 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -27.489 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: 176 Temperature: 0.900000 Total energy: -401.769533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.775843 (E_RNA) where: Base-Base interactions energy: -262.111 where: short stacking energy: -125.454 Base-Backbone interact. energy: -3.796 local terms energy: -135.868897 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -37.984 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -373.187277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.194272 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.017 local terms energy: -120.482537 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -37.508 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -379.439065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.439065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754386 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.015 local terms energy: -128.748592 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.488 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: 176 Temperature: 1.050000 Total energy: -364.690948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.690948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.833064 (E_RNA) where: Base-Base interactions energy: -234.964 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.044 local terms energy: -129.825437 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.402 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -371.150071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368860 (E_RNA) where: Base-Base interactions energy: -248.436 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.503 local terms energy: -122.429687 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -38.189 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -339.809518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.809518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.993754 (E_RNA) where: Base-Base interactions energy: -227.833 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.781 local terms energy: -111.380711 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -32.475 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -341.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.726041 (E_RNA) where: Base-Base interactions energy: -224.333 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.003 local terms energy: -118.390702 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -332.876975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.876975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.072840 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -110.435 Base-Backbone interact. energy: -0.094 local terms energy: -105.379124 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -27.778 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -334.895119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.895119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.107734 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -118.873 Base-Backbone interact. energy: -1.580 local terms energy: -107.113302 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -32.967 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -317.889024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.177734 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.466 local terms energy: -104.373151 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -28.536 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -403.851104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.851104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.972694 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.078 local terms energy: -130.606692 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -37.806 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -392.744272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991525 (E_RNA) where: Base-Base interactions energy: -259.977 where: short stacking energy: -130.402 Base-Backbone interact. energy: 1.156 local terms energy: -134.170889 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -366.162247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.162247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.364061 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -116.385 Base-Backbone interact. energy: 0.359 local terms energy: -125.580246 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -36.763 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -368.698644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.788232 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -121.075 Base-Backbone interact. energy: -0.203 local terms energy: -120.591927 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -32.029 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -341.672616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.672616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.950145 (E_RNA) where: Base-Base interactions energy: -222.021 where: short stacking energy: -108.680 Base-Backbone interact. energy: 0.243 local terms energy: -120.172122 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -31.568 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: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -348.452471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.466910 (E_RNA) where: Base-Base interactions energy: -235.339 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.851 local terms energy: -112.276569 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -29.914 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -332.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.261942 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.226 local terms energy: -116.120694 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -31.652 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -329.860347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.860347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953935 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.629 local terms energy: -106.768827 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -29.409 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -335.254648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.254648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.309979 (E_RNA) where: Base-Base interactions energy: -223.397 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.666 local terms energy: -111.246732 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -25.354 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -333.713851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.713851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.282017 (E_RNA) where: Base-Base interactions energy: -214.405 where: short stacking energy: -108.075 Base-Backbone interact. energy: 0.318 local terms energy: -120.194765 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -403.564790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.564790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.686643 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.406 local terms energy: -140.338987 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -40.728 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: 178 Temperature: 0.950000 Total energy: -394.351275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431079 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -133.946 Base-Backbone interact. energy: -1.006 local terms energy: -127.076000 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -40.329 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -372.051025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.051025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.168710 (E_RNA) where: Base-Base interactions energy: -241.324 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.024 local terms energy: -130.821390 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -30.487 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -376.650334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.650334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.805623 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -127.967 Base-Backbone interact. energy: -1.018 local terms energy: -121.410538 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -37.726 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -376.829227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995185 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.010 local terms energy: -125.890669 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -34.218 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -347.597613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.597613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718627 (E_RNA) where: Base-Base interactions energy: -230.794 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.849 local terms energy: -116.076007 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -34.339 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -334.374412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.751730 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.049 local terms energy: -115.280277 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.967 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -328.967205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.967205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351713 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.675 local terms energy: -116.560590 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -31.800 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -298.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.451256 (E_RNA) where: Base-Base interactions energy: -202.190 where: short stacking energy: -95.824 Base-Backbone interact. energy: 0.377 local terms energy: -96.637584 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -25.853 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -303.506226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.506226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895844 (E_RNA) where: Base-Base interactions energy: -202.534 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.183 local terms energy: -101.179505 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -25.950 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -402.752839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.752839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.848093 (E_RNA) where: Base-Base interactions energy: -264.386 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.487 local terms energy: -137.975121 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -38.521 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -374.250265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.370388 (E_RNA) where: Base-Base interactions energy: -243.680 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.933 local terms energy: -129.757489 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -36.585 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -383.683144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.739386 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.723 local terms energy: -124.630307 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -35.203 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -377.102191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.102191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.144291 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.161 local terms energy: -119.272448 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.350 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -364.489411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.720986 (E_RNA) where: Base-Base interactions energy: -232.606 where: short stacking energy: -120.026 Base-Backbone interact. energy: 0.266 local terms energy: -132.381359 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.727 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -338.251490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.251490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.348172 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -110.589 Base-Backbone interact. energy: -1.340 local terms energy: -113.879920 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -32.661 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -327.957820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.810253 (E_RNA) where: Base-Base interactions energy: -220.681 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.030 local terms energy: -108.099060 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -333.403971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.525349 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.149 local terms energy: -114.597099 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.595 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -305.612091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.612091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.072685 (E_RNA) where: Base-Base interactions energy: -193.782 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.003 local terms energy: -112.287691 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -30.226 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -314.398858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.398858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641131 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.855 local terms energy: -104.479363 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -393.890235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.890235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040594 (E_RNA) where: Base-Base interactions energy: -263.266 where: short stacking energy: -131.050 Base-Backbone interact. energy: -1.901 local terms energy: -128.873412 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -388.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.504313 (E_RNA) where: Base-Base interactions energy: -252.671 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.181 local terms energy: -135.651968 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -382.839078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.839078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894321 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -125.551 Base-Backbone interact. energy: -1.313 local terms energy: -126.320974 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -34.530 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -376.807396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.807396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.102143 (E_RNA) where: Base-Base interactions energy: -244.631 where: short stacking energy: -113.436 Base-Backbone interact. energy: -0.001 local terms energy: -132.470460 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -378.158789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550658 (E_RNA) where: Base-Base interactions energy: -251.909 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.984 local terms energy: -125.656974 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -34.988 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -325.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.822020 (E_RNA) where: Base-Base interactions energy: -220.470 where: short stacking energy: -101.586 Base-Backbone interact. energy: 0.195 local terms energy: -105.547121 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -25.716 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: 180 Temperature: 1.200000 Total energy: -325.163050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.163050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.354688 (E_RNA) where: Base-Base interactions energy: -212.019 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.184 local terms energy: -113.151728 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -27.893 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -342.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905084 (E_RNA) where: Base-Base interactions energy: -227.429 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.550 local terms energy: -114.926494 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -321.413013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.413013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894959 (E_RNA) where: Base-Base interactions energy: -211.760 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.114 local terms energy: -110.021818 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -29.952 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -292.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.371778 (E_RNA) where: Base-Base interactions energy: -198.606 where: short stacking energy: -91.773 Base-Backbone interact. energy: -0.333 local terms energy: -93.432177 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -25.899 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -385.353328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.353328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.441342 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.382 local terms energy: -126.383461 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -37.669 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: 181 Temperature: 0.950000 Total energy: -390.600891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.600891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.825508 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.004 local terms energy: -134.611312 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.169 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -362.784947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.784947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.032782 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.647 local terms energy: -124.455617 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -28.930 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -376.448678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.674040 (E_RNA) where: Base-Base interactions energy: -249.752 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.248 local terms energy: -126.674142 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -35.479 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -362.967235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.967235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.248206 (E_RNA) where: Base-Base interactions energy: -248.796 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.599 local terms energy: -113.852919 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -341.123205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.339057 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.172 local terms energy: -114.957574 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -26.031 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -345.926996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.926996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.000594 (E_RNA) where: Base-Base interactions energy: -229.145 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.002 local terms energy: -116.854096 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -30.701 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -325.890397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.890397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.260767 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.404 local terms energy: -107.553208 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -26.956 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -318.574738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.574738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.111601 (E_RNA) where: Base-Base interactions energy: -214.170 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.188 local terms energy: -104.752796 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -26.371 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -307.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.690841 (E_RNA) where: Base-Base interactions energy: -211.756 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.713 local terms energy: -95.221935 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -30.084 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -394.792024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.792024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.896367 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.422 local terms energy: -138.670285 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -34.948 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -387.354322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.444680 (E_RNA) where: Base-Base interactions energy: -257.561 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.319 local terms energy: -129.564834 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.985 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -388.881906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.881906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.007547 (E_RNA) where: Base-Base interactions energy: -253.124 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.311 local terms energy: -135.573202 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -40.540 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -373.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.866888 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.009 local terms energy: -123.275127 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -36.347 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: 182 Temperature: 1.100000 Total energy: -361.118567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.118567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.204974 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.844 local terms energy: -110.950421 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -33.862 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -347.063253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.063253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.250213 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.552 local terms energy: -123.660550 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -34.749 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -335.906352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.906352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.084439 (E_RNA) where: Base-Base interactions energy: -213.857 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.133 local terms energy: -122.094614 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -27.120 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -328.207530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.207530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.604206 (E_RNA) where: Base-Base interactions energy: -215.948 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.008 local terms energy: -112.647999 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -312.071373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.071373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647363 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.024 local terms energy: -106.128984 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -24.952 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -316.674139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.674139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.765667 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -105.203 Base-Backbone interact. energy: -0.095 local terms energy: -102.287397 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -30.268 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -394.532246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.532246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.710988 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.138 local terms energy: -141.859180 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.633 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -386.403999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.403999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.588224 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -122.181 Base-Backbone interact. energy: -0.325 local terms energy: -127.390693 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -36.492 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -381.848345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.065779 (E_RNA) where: Base-Base interactions energy: -256.034 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.171 local terms energy: -125.860473 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.026 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -378.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.983640 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.269 local terms energy: -118.087638 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -38.373 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -359.427350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.427350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.771891 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.029 local terms energy: -129.039431 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -346.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.257572 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -111.740 Base-Backbone interact. energy: -3.571 local terms energy: -115.590001 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.879 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -340.679901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.679901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.172981 (E_RNA) where: Base-Base interactions energy: -229.781 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.381 local terms energy: -111.011202 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -32.356 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -329.719258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.719258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.986669 (E_RNA) where: Base-Base interactions energy: -219.697 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.012 local terms energy: -110.277933 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -31.658 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -312.542228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.542228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.587059 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -98.523 Base-Backbone interact. energy: 0.026 local terms energy: -99.548345 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -23.796 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -309.119613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.119613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.337123 (E_RNA) where: Base-Base interactions energy: -201.895 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.042 local terms energy: -107.400112 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.359 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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.659968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.659968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.861693 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.539 local terms energy: -132.951879 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -389.743575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.971516 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.331 local terms energy: -137.051460 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.219 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.857870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.978989 (E_RNA) where: Base-Base interactions energy: -250.836 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.864 local terms energy: -122.279825 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -380.762903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.863484 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.455 local terms energy: -126.363818 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.130 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -363.704363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.704363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.865567 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.657 local terms energy: -118.294712 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.028 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -350.852862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.852862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.894232 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.045 local terms energy: -110.304439 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -27.551 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -323.785664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.189385 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -97.874 Base-Backbone interact. energy: 0.416 local terms energy: -110.558833 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -27.944 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -340.400761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.400761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.485885 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -101.806 Base-Backbone interact. energy: 0.557 local terms energy: -121.136011 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -30.531 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -307.663785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.663785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.706037 (E_RNA) where: Base-Base interactions energy: -206.522 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.016 local terms energy: -101.167945 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -25.158 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -323.832372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.529637 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.732 local terms energy: -107.190693 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -388.643473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.643473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.747217 (E_RNA) where: Base-Base interactions energy: -254.626 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.081 local terms energy: -134.040690 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -38.284 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -383.799326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870781 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -131.811 Base-Backbone interact. energy: -1.051 local terms energy: -127.358503 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.203 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -369.685471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.965665 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -119.395 Base-Backbone interact. energy: -0.026 local terms energy: -116.710919 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -36.407 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -372.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.475827 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -122.630 Base-Backbone interact. energy: -1.408 local terms energy: -123.072372 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -357.151210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.255098 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.585 local terms energy: -111.693307 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -33.225 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -330.856821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.856821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297392 (E_RNA) where: Base-Base interactions energy: -218.761 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.845 local terms energy: -111.691477 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -33.220 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -336.266320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.266320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.381088 (E_RNA) where: Base-Base interactions energy: -229.951 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.581 local terms energy: -105.849538 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.109 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -337.505028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.505028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.696481 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -108.585 Base-Backbone interact. energy: -1.823 local terms energy: -105.891080 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -31.605 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -305.542545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.542545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650160 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.281 local terms energy: -94.964013 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -25.110 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -311.011050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.011050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.189700 (E_RNA) where: Base-Base interactions energy: -216.481 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.170 local terms energy: -94.538880 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -27.510 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: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -394.681347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.681347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.736429 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -131.245 Base-Backbone interact. energy: -3.046 local terms energy: -133.850373 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -39.071 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: 186 Temperature: 0.950000 Total energy: -394.854283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.854283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.892076 (E_RNA) where: Base-Base interactions energy: -266.067 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.010 local terms energy: -128.815854 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.271 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -381.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454748 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.780 local terms energy: -132.076044 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.680 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -374.136960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.136960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.147622 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -123.230 Base-Backbone interact. energy: -1.754 local terms energy: -127.347051 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.795 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -365.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.257051 (E_RNA) where: Base-Base interactions energy: -241.957 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.527 local terms energy: -123.773091 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.903 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -333.220071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.220071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.539084 (E_RNA) where: Base-Base interactions energy: -210.234 where: short stacking energy: -106.127 Base-Backbone interact. energy: -0.990 local terms energy: -122.315289 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -30.760 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -328.546574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.689188 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -101.537 Base-Backbone interact. energy: -0.009 local terms energy: -105.268412 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -28.516 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: 186 Temperature: 1.250000 Total energy: -335.122685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.122685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899020 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.054 local terms energy: -113.754707 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -308.851929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.851929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.905551 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.105 local terms energy: -105.418789 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -25.634 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -315.823536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.823536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.007445 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.459 local terms energy: -91.917714 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -29.894 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -400.868141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.868141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.934313 (E_RNA) where: Base-Base interactions energy: -266.789 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.099 local terms energy: -134.046018 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -42.823 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -385.523866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.523866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.639234 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.516 local terms energy: -130.114672 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -376.450149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.450149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543998 (E_RNA) where: Base-Base interactions energy: -256.808 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.593 local terms energy: -119.142927 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.298 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -366.389947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.389947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.490122 (E_RNA) where: Base-Base interactions energy: -248.551 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.054 local terms energy: -117.884909 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -38.985 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: 187 Temperature: 1.100000 Total energy: -367.510629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.510629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000712 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -121.085 Base-Backbone interact. energy: 0.562 local terms energy: -134.395043 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -337.535584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.535584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.579479 (E_RNA) where: Base-Base interactions energy: -217.732 where: short stacking energy: -113.321 Base-Backbone interact. energy: -2.308 local terms energy: -117.538740 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -27.557 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -328.121743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.121743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.350621 (E_RNA) where: Base-Base interactions energy: -218.498 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.178 local terms energy: -109.673739 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -28.169 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -322.030923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.030923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.569279 (E_RNA) where: Base-Base interactions energy: -223.509 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.884 local terms energy: -98.176371 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -339.310537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.310537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398605 (E_RNA) where: Base-Base interactions energy: -220.975 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.416 local terms energy: -118.007400 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -28.428 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -324.896028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.896028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.517104 (E_RNA) where: Base-Base interactions energy: -220.420 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.060 local terms energy: -105.037131 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -31.374 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -392.112081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.112081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.428735 (E_RNA) where: Base-Base interactions energy: -263.581 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.224 local terms energy: -128.623229 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -37.537 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -387.039195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.039195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.123198 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.002 local terms energy: -131.148212 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -40.090 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -371.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.178753 (E_RNA) where: Base-Base interactions energy: -245.733 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.870 local terms energy: -124.575532 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.127 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: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -384.091490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.091490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239812 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -126.214 Base-Backbone interact. energy: -0.083 local terms energy: -125.356782 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -373.210771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373043 (E_RNA) where: Base-Base interactions energy: -251.277 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.014 local terms energy: -122.082161 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -37.956 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: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -323.114237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.114237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.599116 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -104.444 Base-Backbone interact. energy: 0.440 local terms energy: -110.687277 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -30.806 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -332.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.349557 (E_RNA) where: Base-Base interactions energy: -223.280 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.281 local terms energy: -108.788180 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -28.679 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -328.354421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.354421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390167 (E_RNA) where: Base-Base interactions energy: -216.008 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.326 local terms energy: -112.055891 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -32.365 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -320.142696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.142696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.517994 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.332 local terms energy: -102.480719 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -305.660512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.660512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.966443 (E_RNA) where: Base-Base interactions energy: -208.183 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.199 local terms energy: -97.584135 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -26.612 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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -391.103423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.103423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.291947 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.902 local terms energy: -129.167190 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -32.115 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -380.726271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.726271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963198 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.109 local terms energy: -125.105786 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -36.058 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -375.909345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.909345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.157543 (E_RNA) where: Base-Base interactions energy: -247.998 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.423 local terms energy: -127.736413 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -34.961 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -371.133410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.133410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.159078 (E_RNA) where: Base-Base interactions energy: -240.097 where: short stacking energy: -113.243 Base-Backbone interact. energy: -1.087 local terms energy: -129.975467 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -35.571 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -366.213533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.213533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.537179 (E_RNA) where: Base-Base interactions energy: -248.842 where: short stacking energy: -126.195 Base-Backbone interact. energy: 0.710 local terms energy: -118.404765 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -333.617952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.617952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.874770 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -113.788 Base-Backbone interact. energy: 0.059 local terms energy: -109.058951 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.981 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -339.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496394 (E_RNA) where: Base-Base interactions energy: -231.949 where: short stacking energy: -110.406 Base-Backbone interact. energy: 0.090 local terms energy: -108.637727 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -329.952002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.952002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076081 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.203 local terms energy: -113.145213 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -27.591 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: 189 Temperature: 1.300000 Total energy: -313.290349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.290349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.762310 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.170 local terms energy: -107.379516 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -31.223 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -303.864207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.864207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.239835 (E_RNA) where: Base-Base interactions energy: -208.310 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.203 local terms energy: -95.727079 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -27.127 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: 190 Temperature: 0.900000 Total energy: -386.441939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.441939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715481 (E_RNA) where: Base-Base interactions energy: -256.518 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.064 local terms energy: -130.133180 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.931 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -376.659540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.744227 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -128.360 Base-Backbone interact. energy: -2.703 local terms energy: -126.354446 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -36.539 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -375.645485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.645485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875241 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.311 local terms energy: -125.700912 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -38.062 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -363.883194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.026053 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.020 local terms energy: -128.713122 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.133 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -360.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.393415 (E_RNA) where: Base-Base interactions energy: -230.133 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.419 local terms energy: -129.841359 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -28.972 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -330.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.224855 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -101.849 Base-Backbone interact. energy: -0.795 local terms energy: -113.762369 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -28.739 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -343.373523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.373523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.133217 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.483 local terms energy: -118.235820 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -31.005 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -341.155254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.155254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489136 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -116.828 Base-Backbone interact. energy: -0.901 local terms energy: -109.593964 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.558 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -319.603825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.603825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.251129 (E_RNA) where: Base-Base interactions energy: -219.347 where: short stacking energy: -100.742 Base-Backbone interact. energy: 0.223 local terms energy: -104.127246 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -320.220497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.220497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.979628 (E_RNA) where: Base-Base interactions energy: -206.404 where: short stacking energy: -105.111 Base-Backbone interact. energy: -0.584 local terms energy: -113.991064 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -30.980 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: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -394.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.472377 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -130.122 Base-Backbone interact. energy: 0.404 local terms energy: -134.717243 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -387.798107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.798107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842022 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.532 local terms energy: -136.492633 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -378.010440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.016665 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -131.684 Base-Backbone interact. energy: 1.787 local terms energy: -128.694588 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -41.896 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -364.698190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.855829 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.438 local terms energy: -126.637923 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -32.003 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -370.577270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.577270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.811771 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.478 local terms energy: -113.414496 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -35.939 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -342.986265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.986265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.281354 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -111.742 Base-Backbone interact. energy: -1.129 local terms energy: -117.511265 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -32.695 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -330.816425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.816425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.948165 (E_RNA) where: Base-Base interactions energy: -229.038 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.031 local terms energy: -101.878615 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -29.408 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -341.998200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.998200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.115646 (E_RNA) where: Base-Base interactions energy: -222.738 where: short stacking energy: -106.540 Base-Backbone interact. energy: 0.563 local terms energy: -119.941024 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -33.360 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -319.667939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.667939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.819231 (E_RNA) where: Base-Base interactions energy: -217.697 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.118 local terms energy: -102.004717 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -30.125 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -303.292721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.292721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.692493 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.185 local terms energy: -106.090187 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -396.363086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.363086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581104 (E_RNA) where: Base-Base interactions energy: -265.370 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.106 local terms energy: -131.104712 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -36.487 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -380.037294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.249419 (E_RNA) where: Base-Base interactions energy: -252.642 where: short stacking energy: -129.427 Base-Backbone interact. energy: 0.337 local terms energy: -127.944258 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -36.409 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -365.042641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.042641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.082184 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.006 local terms energy: -116.603921 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -31.181 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -364.272954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.272954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522634 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.418 local terms energy: -124.262726 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.130 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: 192 Temperature: 1.100000 Total energy: -361.779276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.779276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038254 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.799 local terms energy: -122.139142 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -31.569 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -343.425374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.425374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.854248 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.955 local terms energy: -110.879516 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -330.732518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922999 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.365 local terms energy: -121.095424 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -28.591 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -329.504844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.504844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991241 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -102.554 Base-Backbone interact. energy: -1.926 local terms energy: -118.381986 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -27.793 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -311.419389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.419389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.037071 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.016 local terms energy: -104.159479 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -26.123 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -311.846967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.846967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.293525 (E_RNA) where: Base-Base interactions energy: -218.676 where: short stacking energy: -108.265 Base-Backbone interact. energy: 1.532 local terms energy: -95.149708 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -397.302156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543098 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.939 local terms energy: -135.439694 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.195 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -382.586393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.586393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.828967 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -127.888 Base-Backbone interact. energy: 0.533 local terms energy: -125.442645 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.425 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: 193 Temperature: 1.000000 Total energy: -384.999827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.999827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014362 (E_RNA) where: Base-Base interactions energy: -262.545 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.192 local terms energy: -122.277741 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -36.431 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -374.464166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750389 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.081 local terms energy: -120.508235 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.021 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -352.991032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.991032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.261155 (E_RNA) where: Base-Base interactions energy: -237.935 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.112 local terms energy: -115.214062 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -342.197395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.197395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259391 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.404 local terms energy: -114.391218 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -28.439 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -356.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.941803 (E_RNA) where: Base-Base interactions energy: -239.305 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.017 local terms energy: -117.619644 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -28.606 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -324.508407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.508407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.806300 (E_RNA) where: Base-Base interactions energy: -217.026 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.064 local terms energy: -107.716894 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -32.418 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -303.677596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.677596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.173348 (E_RNA) where: Base-Base interactions energy: -206.194 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.096 local terms energy: -97.882899 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -25.561 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -311.328539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.328539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.593030 (E_RNA) where: Base-Base interactions energy: -200.823 where: short stacking energy: -94.317 Base-Backbone interact. energy: -0.774 local terms energy: -109.995720 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.828 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -395.870065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.870065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.015948 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -134.382 Base-Backbone interact. energy: 2.649 local terms energy: -136.655381 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.299 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -390.637034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.637034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.713398 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -125.499 Base-Backbone interact. energy: -1.197 local terms energy: -136.007766 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -36.969 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -376.053530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.053530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.127095 (E_RNA) where: Base-Base interactions energy: -255.665 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.291 local terms energy: -120.170907 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -32.181 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: 194 Temperature: 1.050000 Total energy: -376.265066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.265066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533976 (E_RNA) where: Base-Base interactions energy: -248.587 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.473 local terms energy: -127.473399 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.532 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -346.485610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.485610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.486350 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -106.187 Base-Backbone interact. energy: -1.155 local terms energy: -113.917834 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -29.748 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -350.151804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.151804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234515 (E_RNA) where: Base-Base interactions energy: -238.304 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.260 local terms energy: -111.670339 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -31.894 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -324.688235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.688235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.515451 (E_RNA) where: Base-Base interactions energy: -217.008 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.431 local terms energy: -108.076883 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -337.151416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.151416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.659033 (E_RNA) where: Base-Base interactions energy: -224.287 where: short stacking energy: -103.150 Base-Backbone interact. energy: -0.002 local terms energy: -113.370623 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -300.468704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.468704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.742427 (E_RNA) where: Base-Base interactions energy: -199.956 where: short stacking energy: -93.851 Base-Backbone interact. energy: -1.486 local terms energy: -99.301042 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -24.798 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -309.278278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.278278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.657806 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.484 local terms energy: -104.298862 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -22.359 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -398.707517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.707517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.728482 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -126.613 Base-Backbone interact. energy: -3.067 local terms energy: -138.774097 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -41.302 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -388.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.958559 (E_RNA) where: Base-Base interactions energy: -260.937 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.902 local terms energy: -127.120097 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -38.568 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -368.763451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.763451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.763451 (E_RNA) where: Base-Base interactions energy: -252.103 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.654 local terms energy: -116.006382 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -32.287 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -353.662945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.662945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.027852 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -118.117 Base-Backbone interact. energy: 0.006 local terms energy: -119.024181 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -364.209675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.209675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.370017 (E_RNA) where: Base-Base interactions energy: -243.230 where: short stacking energy: -109.551 Base-Backbone interact. energy: 0.195 local terms energy: -121.335111 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -33.044 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -331.206986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319054 (E_RNA) where: Base-Base interactions energy: -223.988 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.070 local terms energy: -107.261290 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -28.003 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: 195 Temperature: 1.200000 Total energy: -343.379986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.379986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526022 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.024 local terms energy: -105.686704 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -31.546 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -327.081573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.081573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.140035 (E_RNA) where: Base-Base interactions energy: -217.786 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.523 local terms energy: -108.831147 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -25.396 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: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -335.132460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.132460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.281986 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.464 local terms energy: -118.285187 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -31.320 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -308.843822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.843822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.144530 (E_RNA) where: Base-Base interactions energy: -206.407 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.738 local terms energy: -101.999030 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -32.149 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -395.021389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.021389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.126492 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -133.112 Base-Backbone interact. energy: -1.337 local terms energy: -131.318521 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.890 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -389.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996368 (E_RNA) where: Base-Base interactions energy: -261.868 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.001 local terms energy: -128.127560 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -38.109 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -383.020017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.020017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081396 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.298 local terms energy: -132.318283 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -38.925 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: 196 Temperature: 1.050000 Total energy: -361.096737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.096737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.297483 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.594 local terms energy: -121.008325 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -35.418 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -357.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.033411 (E_RNA) where: Base-Base interactions energy: -239.395 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.235 local terms energy: -118.402751 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -34.238 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -373.909345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.909345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076190 (E_RNA) where: Base-Base interactions energy: -250.371 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.088 local terms energy: -123.616685 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -34.180 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -343.528855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.641438 (E_RNA) where: Base-Base interactions energy: -227.344 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.622 local terms energy: -115.675065 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -28.824 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -317.688660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.688660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752400 (E_RNA) where: Base-Base interactions energy: -213.984 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.612 local terms energy: -103.156401 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -25.666 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -318.565966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.565966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367505 (E_RNA) where: Base-Base interactions energy: -208.096 where: short stacking energy: -99.846 Base-Backbone interact. energy: -0.297 local terms energy: -110.975314 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -28.550 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -305.582021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.582021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.891539 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -96.668 Base-Backbone interact. energy: -1.414 local terms energy: -102.948903 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -30.767 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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -387.816920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.816920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.922654 (E_RNA) where: Base-Base interactions energy: -258.836 where: short stacking energy: -131.866 Base-Backbone interact. energy: -1.076 local terms energy: -128.010350 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.461 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -374.659558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.659558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.735626 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.020 local terms energy: -120.454566 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.765 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -385.977137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.977137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052330 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -124.519 Base-Backbone interact. energy: -0.453 local terms energy: -140.249208 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -36.360 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -377.518625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.633498 (E_RNA) where: Base-Base interactions energy: -244.766 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.634 local terms energy: -132.233699 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -35.823 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: 197 Temperature: 1.100000 Total energy: -352.268976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.268976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.485615 (E_RNA) where: Base-Base interactions energy: -241.435 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.093 local terms energy: -110.958234 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -356.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.967240 (E_RNA) where: Base-Base interactions energy: -232.192 where: short stacking energy: -111.479 Base-Backbone interact. energy: -1.488 local terms energy: -123.286923 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -31.558 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -352.089442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.089442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.401162 (E_RNA) where: Base-Base interactions energy: -237.572 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.043 local terms energy: -114.786259 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -312.758174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.758174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.819219 (E_RNA) where: Base-Base interactions energy: -203.878 where: short stacking energy: -93.992 Base-Backbone interact. energy: -1.598 local terms energy: -107.342639 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -27.293 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -321.924408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.924408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.100972 (E_RNA) where: Base-Base interactions energy: -212.317 where: short stacking energy: -102.712 Base-Backbone interact. energy: 1.014 local terms energy: -110.798046 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -29.237 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -315.684159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.192743 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.434 local terms energy: -104.183985 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -26.483 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -387.632440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.632440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.636521 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.206 local terms energy: -133.514724 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -37.493 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: 198 Temperature: 0.950000 Total energy: -381.312061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.312061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396801 (E_RNA) where: Base-Base interactions energy: -254.680 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.136 local terms energy: -126.581563 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.688 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -380.719706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.876713 (E_RNA) where: Base-Base interactions energy: -253.593 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.058 local terms energy: -127.225859 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.217 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: 198 Temperature: 1.050000 Total energy: -366.076900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.076900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.098685 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.483 local terms energy: -114.105433 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -34.068 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -364.620487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.620487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.717986 (E_RNA) where: Base-Base interactions energy: -243.218 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.044 local terms energy: -121.455615 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -33.686 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -341.412231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.848324 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.487 local terms energy: -115.948989 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -354.595458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.595458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.760773 (E_RNA) where: Base-Base interactions energy: -241.505 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.017 local terms energy: -113.238856 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -30.114 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -340.136396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.136396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.449068 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.284 local terms energy: -109.639272 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -27.582 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -309.303982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.303982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577215 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.774 local terms energy: -102.743917 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -319.260951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.260951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.376111 (E_RNA) where: Base-Base interactions energy: -211.132 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.444 local terms energy: -107.799847 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -29.419 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -381.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.758624 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -123.712 Base-Backbone interact. energy: -1.278 local terms energy: -131.484701 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -388.366697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.366697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.551926 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -128.287 Base-Backbone interact. energy: -0.016 local terms energy: -128.399220 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.749 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -367.428382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.428382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.428382 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.217 local terms energy: -115.305772 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -34.571 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -362.276473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574380 (E_RNA) where: Base-Base interactions energy: -236.960 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.002 local terms energy: -125.612536 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -350.188708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.188708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460446 (E_RNA) where: Base-Base interactions energy: -239.497 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.004 local terms energy: -110.958598 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -32.199 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: 199 Temperature: 1.150000 Total energy: -333.519376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.519376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659229 (E_RNA) where: Base-Base interactions energy: -224.628 where: short stacking energy: -105.333 Base-Backbone interact. energy: -3.676 local terms energy: -105.355631 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -29.780 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -340.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.755905 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -107.327 Base-Backbone interact. energy: -1.141 local terms energy: -120.860767 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -33.180 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -313.361730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.361730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.402160 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.120 local terms energy: -104.498862 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -21.861 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -305.782067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903715 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.178 local terms energy: -105.175651 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -26.471 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -317.166141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.166141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.342565 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -100.716 Base-Backbone interact. energy: -1.468 local terms energy: -108.423375 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -26.762 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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -387.156811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.156811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272780 (E_RNA) where: Base-Base interactions energy: -254.289 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.161 local terms energy: -132.822651 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -37.497 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -390.544963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.544963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.615661 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.183 local terms energy: -133.268224 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -377.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251881 (E_RNA) where: Base-Base interactions energy: -253.057 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.198 local terms energy: -123.996902 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -38.586 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -369.558377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.558377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.700407 (E_RNA) where: Base-Base interactions energy: -253.826 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.022 local terms energy: -115.852029 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -33.582 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -347.148669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.453258 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.074 local terms energy: -115.846156 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -350.322289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.435501 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.583 local terms energy: -111.161590 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -31.316 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -334.258716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.258716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525930 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -105.731 Base-Backbone interact. energy: -0.236 local terms energy: -118.386229 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.368 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -310.921693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.921693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.198944 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.121 local terms energy: -98.872452 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -25.465 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -321.120498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.120498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.202861 (E_RNA) where: Base-Base interactions energy: -209.544 where: short stacking energy: -101.096 Base-Backbone interact. energy: -1.465 local terms energy: -110.193595 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -29.271 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -328.665003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.051869 (E_RNA) where: Base-Base interactions energy: -216.175 where: short stacking energy: -111.751 Base-Backbone interact. energy: -0.434 local terms energy: -112.443377 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -28.373 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -383.640475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.640475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.783911 (E_RNA) where: Base-Base interactions energy: -250.970 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.472 local terms energy: -132.341289 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -39.343 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -382.780533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.780533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.801819 (E_RNA) where: Base-Base interactions energy: -252.011 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.380 local terms energy: -130.410359 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.585 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -391.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615949 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -130.064 Base-Backbone interact. energy: -0.007 local terms energy: -133.133756 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.741 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -378.685962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.999715 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.238 local terms energy: -125.607882 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.473 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -362.490632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.490632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505633 (E_RNA) where: Base-Base interactions energy: -245.552 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.193 local terms energy: -116.760439 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -35.100 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -344.438575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.438575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.558606 (E_RNA) where: Base-Base interactions energy: -223.735 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.710 local terms energy: -120.114266 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -348.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.579417 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.315 local terms energy: -116.765245 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -32.803 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -320.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.793627 (E_RNA) where: Base-Base interactions energy: -218.000 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.026 local terms energy: -102.768203 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -29.527 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -318.202857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.501314 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.588 local terms energy: -86.220904 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -29.625 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -310.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.005051 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.475 local terms energy: -107.129690 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -386.219809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.219809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.374133 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -125.674 Base-Backbone interact. energy: 0.059 local terms energy: -137.295944 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -392.561688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.561688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590895 (E_RNA) where: Base-Base interactions energy: -261.614 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.899 local terms energy: -130.077679 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -37.849 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -375.830160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991672 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.005 local terms energy: -114.842501 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -34.923 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -384.228591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245522 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.623 local terms energy: -130.339232 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -40.410 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: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -351.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.854924 (E_RNA) where: Base-Base interactions energy: -233.979 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.697 local terms energy: -119.573641 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -342.343709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.343709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.498432 (E_RNA) where: Base-Base interactions energy: -226.378 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.305 local terms energy: -115.814914 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -32.833 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -348.960421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.960421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272805 (E_RNA) where: Base-Base interactions energy: -239.145 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.252 local terms energy: -109.875992 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -335.162871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.162871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.614326 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -108.645 Base-Backbone interact. energy: -0.344 local terms energy: -104.981794 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -30.797 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -316.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.126696 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.467 local terms energy: -108.952078 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -29.531 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -305.779661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.779661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.511751 (E_RNA) where: Base-Base interactions energy: -205.119 where: short stacking energy: -99.641 Base-Backbone interact. energy: -0.613 local terms energy: -100.780102 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -397.258960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.258960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314456 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -137.167 Base-Backbone interact. energy: 0.687 local terms energy: -131.753936 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.433 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -382.618749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750893 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -124.613 Base-Backbone interact. energy: -1.542 local terms energy: -129.285478 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -36.818 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -382.525943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.525943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827566 (E_RNA) where: Base-Base interactions energy: -254.116 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.577 local terms energy: -128.134740 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -359.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.006691 (E_RNA) where: Base-Base interactions energy: -238.153 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.634 local terms energy: -121.220288 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -32.951 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -371.261907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.261907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605221 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -125.967 Base-Backbone interact. energy: 0.235 local terms energy: -124.635623 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.115 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -343.072773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.072773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.215063 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -106.764 Base-Backbone interact. energy: -0.739 local terms energy: -117.409108 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -32.588 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: 203 Temperature: 1.200000 Total energy: -353.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.490902 (E_RNA) where: Base-Base interactions energy: -232.849 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.002 local terms energy: -120.639806 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.992 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: 203 Temperature: 1.250000 Total energy: -313.997393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.997393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.398098 (E_RNA) where: Base-Base interactions energy: -218.216 where: short stacking energy: -107.522 Base-Backbone interact. energy: -1.169 local terms energy: -95.012834 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -25.091 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -306.927418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.927418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.178616 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -96.487 Base-Backbone interact. energy: -1.834 local terms energy: -100.393477 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -28.399 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: 203 Temperature: 1.350000 Total energy: -312.295631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.295631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.531168 (E_RNA) where: Base-Base interactions energy: -204.612 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.049 local terms energy: -107.870752 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -26.851 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -395.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.370808 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.001 local terms energy: -131.637118 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.099 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -386.334923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.334923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.831290 (E_RNA) where: Base-Base interactions energy: -265.531 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.345 local terms energy: -120.955384 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -378.347403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438057 (E_RNA) where: Base-Base interactions energy: -256.119 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.012 local terms energy: -122.306949 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -33.800 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -363.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.958938 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.248 local terms energy: -122.283721 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -35.514 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -368.029801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.029801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.165219 (E_RNA) where: Base-Base interactions energy: -245.928 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.385 local terms energy: -121.851334 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -31.589 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -333.921809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.921809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.089822 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.000 local terms energy: -112.104812 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -347.044339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.145883 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.786 local terms energy: -114.911055 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -32.878 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -345.417918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.646370 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.847 local terms energy: -113.348647 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -30.366 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -301.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.848663 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.193 local terms energy: -102.726179 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -25.166 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -293.793057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.087896 (E_RNA) where: Base-Base interactions energy: -202.140 where: short stacking energy: -96.299 Base-Backbone interact. energy: 0.813 local terms energy: -92.760711 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -19.502 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -385.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.899275 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -129.864 Base-Backbone interact. energy: -0.511 local terms energy: -131.690663 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.409 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -399.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108793 (E_RNA) where: Base-Base interactions energy: -264.296 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.030 local terms energy: -134.783307 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -39.595 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -381.382012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.382012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545825 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -129.941 Base-Backbone interact. energy: 0.522 local terms energy: -128.635421 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -38.214 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -381.580012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.580012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.756365 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.128 local terms energy: -130.559245 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.582 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -364.278957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503983 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -122.214 Base-Backbone interact. energy: 0.019 local terms energy: -114.215388 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -32.384 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -343.456001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.456001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.677217 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.240 local terms energy: -115.847065 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -33.181 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: 205 Temperature: 1.200000 Total energy: -347.608188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.608188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.829253 (E_RNA) where: Base-Base interactions energy: -226.402 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.026 local terms energy: -121.400960 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -34.591 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -320.992430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.293482 (E_RNA) where: Base-Base interactions energy: -208.870 where: short stacking energy: -100.850 Base-Backbone interact. energy: 1.059 local terms energy: -113.482536 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -333.947766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.947766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.005503 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.021 local terms energy: -106.651264 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -27.837 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -306.556665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.556665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.057343 (E_RNA) where: Base-Base interactions energy: -202.979 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.157 local terms energy: -103.921616 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -25.354 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -398.523919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.523919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.695788 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.419 local terms energy: -131.679901 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -379.181305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.324660 (E_RNA) where: Base-Base interactions energy: -250.090 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.599 local terms energy: -128.635865 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -37.638 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -381.907409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.032748 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.262 local terms energy: -124.585296 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -36.840 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: 206 Temperature: 1.050000 Total energy: -364.021281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.021281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.125074 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.286 local terms energy: -117.818392 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -35.871 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -364.549235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.549235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.732004 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.319 local terms energy: -119.878454 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -34.082 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -350.207498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.207498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.448055 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -116.505 Base-Backbone interact. energy: -1.747 local terms energy: -120.396982 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -35.676 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -349.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.623192 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.058 local terms energy: -114.625839 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -33.122 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -333.721569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.721569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.888844 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.057 local terms energy: -120.490521 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -31.315 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -308.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.786570 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -95.163 Base-Backbone interact. energy: 0.282 local terms energy: -102.886703 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -24.056 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -310.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.031462 (E_RNA) where: Base-Base interactions energy: -209.065 where: short stacking energy: -99.629 Base-Backbone interact. energy: 1.257 local terms energy: -103.223563 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -27.078 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -385.753422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.753422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.094849 (E_RNA) where: Base-Base interactions energy: -262.732 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.024 local terms energy: -123.338934 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -388.950309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.970422 (E_RNA) where: Base-Base interactions energy: -257.005 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.281 local terms energy: -131.684672 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.225 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -381.937733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.937733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108220 (E_RNA) where: Base-Base interactions energy: -253.234 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.563 local terms energy: -128.310916 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.208 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -361.903839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.994389 (E_RNA) where: Base-Base interactions energy: -239.931 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.006 local terms energy: -122.057233 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -353.705955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.705955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009155 (E_RNA) where: Base-Base interactions energy: -233.268 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.002 local terms energy: -120.739803 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -38.972 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -362.693804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.693804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.693804 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.052 local terms energy: -120.251440 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -33.046 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -336.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.118776 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.447 local terms energy: -109.534108 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -34.981 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -325.135994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.238378 (E_RNA) where: Base-Base interactions energy: -215.190 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.049 local terms energy: -109.999626 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -29.204 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -317.948201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004051 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.004 local terms energy: -108.781583 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -26.204 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -318.661547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.661547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.774275 (E_RNA) where: Base-Base interactions energy: -216.589 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.783 local terms energy: -101.402943 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -28.259 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -392.014898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.014898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.245272 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.696 local terms energy: -135.045102 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.745 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -396.606323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718629 (E_RNA) where: Base-Base interactions energy: -263.859 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.015 local terms energy: -132.844452 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -39.498 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -368.426514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.426514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.442419 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.034 local terms energy: -115.185947 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.270 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -376.607530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.607530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.732549 (E_RNA) where: Base-Base interactions energy: -250.045 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.005 local terms energy: -126.682385 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.426 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -355.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.003566 (E_RNA) where: Base-Base interactions energy: -234.852 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.003 local terms energy: -121.148239 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.460 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: 208 Temperature: 1.150000 Total energy: -353.008665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.008665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.138649 (E_RNA) where: Base-Base interactions energy: -238.836 where: short stacking energy: -121.480 Base-Backbone interact. energy: -1.427 local terms energy: -112.875065 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -31.772 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -330.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.274618 (E_RNA) where: Base-Base interactions energy: -212.215 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.197 local terms energy: -117.862063 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -31.926 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -339.733340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.733340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.851095 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.419 local terms energy: -110.922448 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -27.796 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -326.304393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.304393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.337580 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -111.512 Base-Backbone interact. energy: -1.011 local terms energy: -102.468484 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -31.736 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -320.190138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.190138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.652660 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -105.805 Base-Backbone interact. energy: 0.661 local terms energy: -114.253176 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -32.056 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -397.257990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.257990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.369272 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -126.910 Base-Backbone interact. energy: -1.938 local terms energy: -135.391871 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -35.055 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -398.438979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.438979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.501104 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.063 local terms energy: -125.422559 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -41.212 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -380.048275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.048275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.351584 (E_RNA) where: Base-Base interactions energy: -248.055 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.427 local terms energy: -131.869424 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -355.275026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.275026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365331 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.104 local terms energy: -115.768583 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -29.877 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -363.581006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.581006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.632479 (E_RNA) where: Base-Base interactions energy: -245.808 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.059 local terms energy: -117.765400 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -33.042 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -342.606852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.606852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.057486 (E_RNA) where: Base-Base interactions energy: -243.380 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.130 local terms energy: -99.546912 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -325.372146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.372146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.541458 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -112.226 Base-Backbone interact. energy: -0.018 local terms energy: -106.765336 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -30.496 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -330.299828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.299828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411019 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.170 local terms energy: -108.038001 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -29.633 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -315.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.801397 (E_RNA) where: Base-Base interactions energy: -206.271 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.112 local terms energy: -109.418301 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -31.200 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -317.210081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.210081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.546087 (E_RNA) where: Base-Base interactions energy: -222.473 where: short stacking energy: -112.798 Base-Backbone interact. energy: -0.221 local terms energy: -94.851877 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -29.235 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -403.806905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.806905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.823807 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.245 local terms energy: -134.022809 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.221 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -381.521174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.521174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.663222 (E_RNA) where: Base-Base interactions energy: -255.084 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.386 local terms energy: -126.193026 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -36.613 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -386.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.915337 (E_RNA) where: Base-Base interactions energy: -262.904 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.651 local terms energy: -123.360405 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -361.035879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.035879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.418338 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.977 local terms energy: -119.280438 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -32.645 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: 210 Temperature: 1.100000 Total energy: -375.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294192 (E_RNA) where: Base-Base interactions energy: -239.788 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.657 local terms energy: -134.849494 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -36.400 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -332.447819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657489 (E_RNA) where: Base-Base interactions energy: -224.684 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.168 local terms energy: -107.805416 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.002 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -330.339656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.339656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.648411 (E_RNA) where: Base-Base interactions energy: -218.581 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.135 local terms energy: -111.931916 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -34.342 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -338.981843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.981843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.035516 (E_RNA) where: Base-Base interactions energy: -224.858 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.019 local terms energy: -114.158009 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.190 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -307.210773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.210773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.674772 (E_RNA) where: Base-Base interactions energy: -209.368 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.087 local terms energy: -98.220329 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -30.585 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -309.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.867611 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.850 local terms energy: -109.043197 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -407.207004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263007 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.328 local terms energy: -141.387157 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -40.137 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -390.578831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.578831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905560 (E_RNA) where: Base-Base interactions energy: -261.681 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.055 local terms energy: -129.169905 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -370.207604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.408330 (E_RNA) where: Base-Base interactions energy: -242.872 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.045 local terms energy: -127.491074 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.904 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -369.988779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.988779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.141925 (E_RNA) where: Base-Base interactions energy: -242.131 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.077 local terms energy: -127.933947 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -39.792 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -353.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968942 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.167 local terms energy: -128.989341 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -33.710 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -342.190473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.190473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.602351 (E_RNA) where: Base-Base interactions energy: -232.431 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.515 local terms energy: -109.656121 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -343.869006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.869006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.092570 (E_RNA) where: Base-Base interactions energy: -228.231 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.522 local terms energy: -115.339159 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -27.677 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -320.376308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.376308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.656343 (E_RNA) where: Base-Base interactions energy: -211.576 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.720 local terms energy: -108.360204 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -29.485 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: 211 Temperature: 1.300000 Total energy: -311.074093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.074093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.274951 (E_RNA) where: Base-Base interactions energy: -205.159 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.019 local terms energy: -106.097572 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -30.431 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -313.823526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.823526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.345491 (E_RNA) where: Base-Base interactions energy: -203.601 where: short stacking energy: -91.482 Base-Backbone interact. energy: -0.138 local terms energy: -110.606355 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -29.431 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: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -383.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.795616 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.043 local terms energy: -136.894362 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -35.513 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -387.741956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.741956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.955087 (E_RNA) where: Base-Base interactions energy: -258.343 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.340 local terms energy: -129.271891 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.407 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -374.085845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.085845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248412 (E_RNA) where: Base-Base interactions energy: -251.140 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.546 local terms energy: -122.562524 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -367.372351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.372351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555083 (E_RNA) where: Base-Base interactions energy: -237.615 where: short stacking energy: -120.093 Base-Backbone interact. energy: 0.047 local terms energy: -129.986866 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.463 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -348.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230984 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.168 local terms energy: -108.273455 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -32.750 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -344.603743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.603743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.080035 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.181 local terms energy: -118.309019 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -32.906 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -338.206676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.206676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299767 (E_RNA) where: Base-Base interactions energy: -216.166 where: short stacking energy: -106.219 Base-Backbone interact. energy: -1.504 local terms energy: -120.629089 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -31.842 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -323.914651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.914651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.545897 (E_RNA) where: Base-Base interactions energy: -215.245 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.435 local terms energy: -108.866245 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -32.690 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -306.587954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.587954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.910694 (E_RNA) where: Base-Base interactions energy: -207.693 where: short stacking energy: -101.765 Base-Backbone interact. energy: -1.030 local terms energy: -98.187631 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.583 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -318.371016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.371016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.996542 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.599 local terms energy: -104.886932 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -395.535500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.666442 (E_RNA) where: Base-Base interactions energy: -266.532 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.053 local terms energy: -129.081679 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -38.777 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -389.980076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.980076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013686 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -132.127 Base-Backbone interact. energy: 0.131 local terms energy: -126.946193 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -36.005 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -390.861084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.861084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.904031 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.001 local terms energy: -131.786280 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.133 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -366.111278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.111278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.154175 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.006 local terms energy: -120.916894 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -35.209 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -370.164818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.164818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.288360 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.957 local terms energy: -120.834494 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -34.621 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -345.676577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.677945 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.122 local terms energy: -109.549040 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -30.769 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -333.024012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.024012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.110575 (E_RNA) where: Base-Base interactions energy: -217.400 where: short stacking energy: -93.086 Base-Backbone interact. energy: -0.226 local terms energy: -115.484929 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -25.068 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -330.512881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.512881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795655 (E_RNA) where: Base-Base interactions energy: -232.537 where: short stacking energy: -105.268 Base-Backbone interact. energy: -0.077 local terms energy: -98.181637 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -26.098 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: 213 Temperature: 1.300000 Total energy: -322.281928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.281928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.614317 (E_RNA) where: Base-Base interactions energy: -219.093 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.426 local terms energy: -103.095559 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -30.878 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -311.649353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.095050 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -100.890 Base-Backbone interact. energy: -1.114 local terms energy: -106.723320 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -29.883 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -403.652818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.652818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.733393 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -135.943 Base-Backbone interact. energy: -1.328 local terms energy: -131.738628 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -39.271 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: 214 Temperature: 0.950000 Total energy: -393.177650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.177650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.184720 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -127.747 Base-Backbone interact. energy: 0.136 local terms energy: -134.431721 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -38.417 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -380.540192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.540192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613311 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.644 local terms energy: -114.575358 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -36.483 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -379.055840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.055840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.095640 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -126.272 Base-Backbone interact. energy: -1.570 local terms energy: -126.502723 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -36.354 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -376.134450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.134450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.251116 (E_RNA) where: Base-Base interactions energy: -244.545 where: short stacking energy: -127.066 Base-Backbone interact. energy: 0.308 local terms energy: -132.014242 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.268 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: 214 Temperature: 1.150000 Total energy: -336.806249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.024152 (E_RNA) where: Base-Base interactions energy: -223.544 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.072 local terms energy: -113.407452 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -32.936 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: 214 Temperature: 1.200000 Total energy: -335.881338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.881338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.992410 (E_RNA) where: Base-Base interactions energy: -222.186 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.353 local terms energy: -113.453464 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -29.894 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -334.048252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.430387 (E_RNA) where: Base-Base interactions energy: -214.982 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.086 local terms energy: -119.361896 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -29.776 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -324.032619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.032619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.453183 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.077 local terms energy: -111.857603 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -28.274 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -312.944682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.944682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.100056 (E_RNA) where: Base-Base interactions energy: -204.993 where: short stacking energy: -102.010 Base-Backbone interact. energy: -0.219 local terms energy: -107.888301 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -26.397 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -393.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.233142 (E_RNA) where: Base-Base interactions energy: -259.742 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.092 local terms energy: -133.399151 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.755 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -389.118486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.118486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.186387 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.674 local terms energy: -140.954846 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -379.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.729216 (E_RNA) where: Base-Base interactions energy: -242.061 where: short stacking energy: -123.065 Base-Backbone interact. energy: -0.293 local terms energy: -137.375151 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -390.065929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.065929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.318598 (E_RNA) where: Base-Base interactions energy: -251.974 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.047 local terms energy: -138.297463 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -40.840 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -366.207228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.439956 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.054 local terms energy: -117.875070 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -31.621 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -348.649264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.649264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.219124 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -116.132 Base-Backbone interact. energy: -1.197 local terms energy: -108.549821 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -29.503 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -336.907276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.907276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.446815 (E_RNA) where: Base-Base interactions energy: -217.890 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.063 local terms energy: -119.493366 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -30.552 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -332.981979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.981979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.418974 (E_RNA) where: Base-Base interactions energy: -220.360 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.081 local terms energy: -112.977780 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.374 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -319.515475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785093 (E_RNA) where: Base-Base interactions energy: -218.149 where: short stacking energy: -103.547 Base-Backbone interact. energy: 0.353 local terms energy: -101.989123 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -29.010 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -314.768282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.768282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.986719 (E_RNA) where: Base-Base interactions energy: -209.003 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.324 local terms energy: -106.659166 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -398.457848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.457848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.800290 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.588 local terms energy: -134.599297 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -391.805477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.805477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.068673 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.021 local terms energy: -133.796949 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.069 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -381.039107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.039107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.347354 (E_RNA) where: Base-Base interactions energy: -247.434 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.815 local terms energy: -133.098721 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.442 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -363.662352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.662352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.944047 (E_RNA) where: Base-Base interactions energy: -241.049 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.848 local terms energy: -122.047378 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -32.504 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -361.594065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.594065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.913563 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.415 local terms energy: -120.658200 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -34.721 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -357.144814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219481 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.812 local terms energy: -117.274276 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -30.976 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -339.465963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.465963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.729107 (E_RNA) where: Base-Base interactions energy: -227.572 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.368 local terms energy: -111.789336 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -32.475 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -326.279323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.279323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.707376 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -103.929 Base-Backbone interact. energy: -1.053 local terms energy: -112.555832 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -27.536 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -325.957942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.957942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.092905 (E_RNA) where: Base-Base interactions energy: -214.203 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.983 local terms energy: -110.907108 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -30.422 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -315.520729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.520729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130375 (E_RNA) where: Base-Base interactions energy: -213.600 where: short stacking energy: -107.648 Base-Backbone interact. energy: 0.708 local terms energy: -103.238205 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -28.968 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -399.488069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.488069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.663739 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.391 local terms energy: -132.922328 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.493 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -394.818923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.818923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.015281 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.200 local terms energy: -129.318388 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -39.369 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -386.123935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.123935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.364477 (E_RNA) where: Base-Base interactions energy: -250.365 where: short stacking energy: -129.025 Base-Backbone interact. energy: -0.005 local terms energy: -135.994436 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -365.208999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.208999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.360269 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.094 local terms energy: -132.312568 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -342.503719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.503719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.565872 (E_RNA) where: Base-Base interactions energy: -221.891 where: short stacking energy: -112.032 Base-Backbone interact. energy: -1.241 local terms energy: -119.434006 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -32.980 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -353.863728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.863728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.950734 (E_RNA) where: Base-Base interactions energy: -238.292 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.150 local terms energy: -115.508190 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -34.497 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: 217 Temperature: 1.200000 Total energy: -341.041391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.183697 (E_RNA) where: Base-Base interactions energy: -230.517 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.013 local terms energy: -110.652963 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -31.075 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -325.445621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.724135 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.030 local terms energy: -111.273745 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -32.330 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -315.775789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.038602 (E_RNA) where: Base-Base interactions energy: -214.133 where: short stacking energy: -101.181 Base-Backbone interact. energy: 3.650 local terms energy: -105.555327 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -34.002 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -288.225504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.225504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.795879 (E_RNA) where: Base-Base interactions energy: -184.595 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.768 local terms energy: -103.432868 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -19.487 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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -392.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580945 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -122.518 Base-Backbone interact. energy: -1.093 local terms energy: -133.402521 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -35.384 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -384.838897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.911811 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.644 local terms energy: -132.114691 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.596 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -371.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965539 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.791 local terms energy: -116.820303 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.696 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -353.074090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.227137 (E_RNA) where: Base-Base interactions energy: -231.666 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.269 local terms energy: -121.292279 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -376.537537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.537537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.704421 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -128.421 Base-Backbone interact. energy: -0.224 local terms energy: -124.924453 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -36.525 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: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -355.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.164829 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.694 local terms energy: -128.608084 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -39.686 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -325.596551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.596551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814034 (E_RNA) where: Base-Base interactions energy: -221.118 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.097 local terms energy: -104.598566 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -29.644 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -331.435564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.435564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.563664 (E_RNA) where: Base-Base interactions energy: -224.178 where: short stacking energy: -112.005 Base-Backbone interact. energy: -2.208 local terms energy: -105.176729 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -31.839 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -322.340995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.340995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.176705 (E_RNA) where: Base-Base interactions energy: -220.262 where: short stacking energy: -111.934 Base-Backbone interact. energy: -1.134 local terms energy: -101.781229 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -304.697956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.697956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.014183 (E_RNA) where: Base-Base interactions energy: -198.008 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.229 local terms energy: -106.777067 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -25.843 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -390.058326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.127693 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -122.437 Base-Backbone interact. energy: -2.960 local terms energy: -133.194864 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -37.945 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.303878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.303878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.332337 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -123.761 Base-Backbone interact. energy: -0.969 local terms energy: -125.372239 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -35.679 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -385.565044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.866296 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.001 local terms energy: -134.661287 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -382.199545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.199545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.410128 (E_RNA) where: Base-Base interactions energy: -262.978 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.858 local terms energy: -118.573812 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -36.669 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -360.718199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907481 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -112.342 Base-Backbone interact. energy: -1.276 local terms energy: -122.177990 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -34.281 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -330.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.143940 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -110.104 Base-Backbone interact. energy: -1.405 local terms energy: -116.330668 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -33.759 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -359.445803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.445803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.582769 (E_RNA) where: Base-Base interactions energy: -235.067 where: short stacking energy: -113.472 Base-Backbone interact. energy: -1.383 local terms energy: -123.132944 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.522 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -322.609987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.609987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.079828 (E_RNA) where: Base-Base interactions energy: -215.585 where: short stacking energy: -109.348 Base-Backbone interact. energy: -1.093 local terms energy: -106.401711 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -27.400 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -345.229479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.229479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302305 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.022 local terms energy: -113.951802 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -34.794 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -263.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.906946 (E_RNA) where: Base-Base interactions energy: -185.792 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.106 local terms energy: -78.009303 where: bonds (distance) C4'-P energy: -7.360 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -20.455 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -388.415964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.415964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.628877 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -119.061 Base-Backbone interact. energy: -1.100 local terms energy: -133.842219 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -386.522923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.522923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.533194 (E_RNA) where: Base-Base interactions energy: -252.986 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.333 local terms energy: -133.213966 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -35.203 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -387.406658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.444725 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.423 local terms energy: -131.400640 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.104 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -379.720491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.720491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818438 (E_RNA) where: Base-Base interactions energy: -247.667 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.012 local terms energy: -132.139235 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.993 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -350.179487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.567122 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.700 local terms energy: -111.693121 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.082 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -357.017442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231920 (E_RNA) where: Base-Base interactions energy: -245.711 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.061 local terms energy: -111.459982 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -35.130 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: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -340.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909803 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -110.844 Base-Backbone interact. energy: -1.178 local terms energy: -108.870130 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -27.949 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -343.741257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.741257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.193581 (E_RNA) where: Base-Base interactions energy: -234.390 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.089 local terms energy: -109.714683 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -36.474 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -317.510079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.807340 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.899 local terms energy: -104.388084 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -29.947 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -314.798665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.798665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.909858 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.223 local terms energy: -100.258214 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -27.739 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -389.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705339 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -131.591 Base-Backbone interact. energy: 1.230 local terms energy: -134.463551 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -37.707 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -386.131916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.237462 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -130.371 Base-Backbone interact. energy: 0.452 local terms energy: -127.158815 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -40.310 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -381.711672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.711672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.949054 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.008 local terms energy: -131.242553 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -37.170 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -373.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.872984 (E_RNA) where: Base-Base interactions energy: -246.233 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.795 local terms energy: -126.844511 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -32.887 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -346.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.127835 (E_RNA) where: Base-Base interactions energy: -227.088 where: short stacking energy: -115.165 Base-Backbone interact. energy: -0.571 local terms energy: -118.469066 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -33.193 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -346.486797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.661283 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.631 local terms energy: -111.319619 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -33.436 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: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -344.353749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.353749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619571 (E_RNA) where: Base-Base interactions energy: -222.768 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.046 local terms energy: -121.805069 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -330.054986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.054986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.520466 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.475 local terms energy: -109.657400 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.436 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -322.493347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.493347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.929399 (E_RNA) where: Base-Base interactions energy: -215.077 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.370 local terms energy: -107.482651 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -31.323 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -310.683618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.683618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.090490 (E_RNA) where: Base-Base interactions energy: -204.784 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.728 local terms energy: -105.578892 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -28.835 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: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -398.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.008008 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.019 local terms energy: -139.033031 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -42.597 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -379.617908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.617908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.806539 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.181 local terms energy: -124.845560 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -33.636 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -380.891434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.891434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931581 (E_RNA) where: Base-Base interactions energy: -256.994 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.611 local terms energy: -123.326073 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -33.647 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -365.186591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.186591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.328175 (E_RNA) where: Base-Base interactions energy: -237.820 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.553 local terms energy: -126.955791 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -34.512 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -358.104278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.104278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.234680 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.053 local terms energy: -123.508041 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.574 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -326.338357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.338357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.600474 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -105.568 Base-Backbone interact. energy: -1.283 local terms energy: -107.944923 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -25.716 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: 222 Temperature: 1.200000 Total energy: -341.369709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.369709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.649227 (E_RNA) where: Base-Base interactions energy: -223.633 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.183 local terms energy: -117.833430 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.546 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -342.058387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.058387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.349444 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -106.297 Base-Backbone interact. energy: 0.090 local terms energy: -112.628955 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -31.413 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -315.447620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.447620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.564368 (E_RNA) where: Base-Base interactions energy: -205.501 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.364 local terms energy: -109.699734 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -32.357 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -314.419176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.419176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.669768 (E_RNA) where: Base-Base interactions energy: -213.241 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.112 local terms energy: -101.316252 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -30.397 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: 223 Temperature: 0.900000 Total energy: -401.408329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.408329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.485271 (E_RNA) where: Base-Base interactions energy: -273.315 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.010 local terms energy: -128.160295 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -37.067 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -391.346951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.346951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.574788 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.622 local terms energy: -125.445474 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -379.896234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.198893 (E_RNA) where: Base-Base interactions energy: -254.352 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.168 local terms energy: -125.678517 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -369.652830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.652830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.652830 (E_RNA) where: Base-Base interactions energy: -248.676 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.088 local terms energy: -120.888246 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -38.197 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: 223 Temperature: 1.100000 Total energy: -357.089611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.089611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.193748 (E_RNA) where: Base-Base interactions energy: -233.581 where: short stacking energy: -110.166 Base-Backbone interact. energy: -1.134 local terms energy: -122.479208 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -32.236 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: 223 Temperature: 1.150000 Total energy: -344.350779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.350779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.820150 (E_RNA) where: Base-Base interactions energy: -225.742 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.161 local terms energy: -118.916804 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -36.870 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -321.766555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.766555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181171 (E_RNA) where: Base-Base interactions energy: -213.241 where: short stacking energy: -106.452 Base-Backbone interact. energy: -1.720 local terms energy: -107.219818 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -30.203 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -325.262472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.262472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.292103 (E_RNA) where: Base-Base interactions energy: -226.965 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.011 local terms energy: -98.316243 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -30.572 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -337.370385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.370385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.557171 (E_RNA) where: Base-Base interactions energy: -231.747 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.028 local terms energy: -105.782153 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -30.508 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -303.060231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.060231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.307817 (E_RNA) where: Base-Base interactions energy: -211.086 where: short stacking energy: -98.872 Base-Backbone interact. energy: -0.612 local terms energy: -91.609912 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -24.105 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -400.877868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.975803 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -137.546 Base-Backbone interact. energy: -2.365 local terms energy: -133.250516 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -39.361 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: 224 Temperature: 0.950000 Total energy: -387.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.010280 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.185 local terms energy: -131.009562 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -37.918 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -373.494184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.721328 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.107 local terms energy: -128.291155 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -34.538 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: 224 Temperature: 1.050000 Total energy: -351.415424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.415424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.047748 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.015 local terms energy: -123.085671 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -369.987654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.987654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.107842 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.252 local terms energy: -124.217578 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -36.334 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -329.677380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.677380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.743813 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -102.223 Base-Backbone interact. energy: 1.566 local terms energy: -111.358032 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -334.238832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.238832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.694520 (E_RNA) where: Base-Base interactions energy: -219.949 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.147 local terms energy: -114.599166 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -28.824 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -318.841999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.841999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.056343 (E_RNA) where: Base-Base interactions energy: -210.588 where: short stacking energy: -98.993 Base-Backbone interact. energy: -1.022 local terms energy: -107.446099 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -28.407 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -311.302634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.302634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.777498 (E_RNA) where: Base-Base interactions energy: -194.875 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.649 local terms energy: -116.253318 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -31.293 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -306.192513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.192513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.323517 (E_RNA) where: Base-Base interactions energy: -207.386 where: short stacking energy: -91.111 Base-Backbone interact. energy: 0.722 local terms energy: -99.659700 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -26.081 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -400.387284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.387284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450927 (E_RNA) where: Base-Base interactions energy: -267.345 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.127 local terms energy: -132.978681 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.737 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -399.774129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.774129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.785791 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.047 local terms energy: -132.853990 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -39.551 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: 225 Temperature: 1.000000 Total energy: -382.489496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.489496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.682577 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.148 local terms energy: -121.072644 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -365.673995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.673995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.795383 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.174 local terms energy: -113.848068 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -30.230 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -354.788035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.788035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.860615 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -108.519 Base-Backbone interact. energy: -0.272 local terms energy: -119.954439 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -33.740 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -344.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439958 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.660 local terms energy: -114.625631 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -34.558 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -352.149033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.149033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.274563 (E_RNA) where: Base-Base interactions energy: -235.445 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.789 local terms energy: -116.040661 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -33.860 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -317.789832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.789832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357663 (E_RNA) where: Base-Base interactions energy: -212.744 where: short stacking energy: -109.096 Base-Backbone interact. energy: -0.091 local terms energy: -105.522543 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -311.126946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.126946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.742570 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.204 local terms energy: -102.427672 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -28.484 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -318.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.442146 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -99.233 Base-Backbone interact. energy: 3.756 local terms energy: -105.128777 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -394.954980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.954980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.954980 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.017 local terms energy: -125.578492 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -37.439 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -388.045438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.045438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090614 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.096 local terms energy: -128.825603 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.406 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -368.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.234748 (E_RNA) where: Base-Base interactions energy: -245.912 where: short stacking energy: -113.559 Base-Backbone interact. energy: -0.047 local terms energy: -122.275631 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -33.455 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -364.816257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.816257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.895979 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.006 local terms energy: -115.897898 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -34.445 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -343.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.743422 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.247 local terms energy: -118.155735 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.713 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -353.382059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584983 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.133 local terms energy: -123.876705 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -36.659 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -336.539564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.539564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.705549 (E_RNA) where: Base-Base interactions energy: -233.616 where: short stacking energy: -103.864 Base-Backbone interact. energy: 1.465 local terms energy: -104.555466 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -28.939 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -325.225764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.225764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.300370 (E_RNA) where: Base-Base interactions energy: -215.907 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.393 local terms energy: -109.000159 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -28.648 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -321.176207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.176207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.407286 (E_RNA) where: Base-Base interactions energy: -213.379 where: short stacking energy: -113.025 Base-Backbone interact. energy: -0.148 local terms energy: -107.880104 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -29.372 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -311.158677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.158677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.496489 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.030 local terms energy: -95.853666 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -25.745 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -396.867597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.867597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.509508 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -127.075 Base-Backbone interact. energy: -1.186 local terms energy: -134.033094 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -381.614491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.614491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744516 (E_RNA) where: Base-Base interactions energy: -252.693 where: short stacking energy: -118.106 Base-Backbone interact. energy: 0.927 local terms energy: -129.978304 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -33.007 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -371.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.114679 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.037 local terms energy: -127.379358 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -34.244 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -369.056829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.056829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216693 (E_RNA) where: Base-Base interactions energy: -253.829 where: short stacking energy: -121.392 Base-Backbone interact. energy: 0.694 local terms energy: -116.081529 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -31.441 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: 227 Temperature: 1.100000 Total energy: -348.084789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.084789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.142206 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.066 local terms energy: -107.652731 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -34.247 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: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -360.646192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.796262 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -117.685 Base-Backbone interact. energy: -0.556 local terms energy: -121.674125 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -35.597 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -337.177368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.177368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.251640 (E_RNA) where: Base-Base interactions energy: -221.720 where: short stacking energy: -104.805 Base-Backbone interact. energy: -1.535 local terms energy: -113.997355 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -28.755 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -337.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221881 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.239 local terms energy: -104.250957 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -27.568 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -317.267600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.267600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808893 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.090 local terms energy: -96.963524 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -32.159 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -326.694761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.694761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.814897 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.408 local terms energy: -109.822066 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -28.369 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -394.254988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.254988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259288 (E_RNA) where: Base-Base interactions energy: -264.237 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.015 local terms energy: -130.007445 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -36.856 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -380.096009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225835 (E_RNA) where: Base-Base interactions energy: -253.814 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.028 local terms energy: -126.383333 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -32.784 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -375.833659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.833659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.987410 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.002 local terms energy: -127.509515 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -33.352 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -355.713199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.713199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.963869 (E_RNA) where: Base-Base interactions energy: -242.885 where: short stacking energy: -111.936 Base-Backbone interact. energy: 0.477 local terms energy: -113.556488 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -28.535 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: 228 Temperature: 1.100000 Total energy: -352.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.021395 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.396 local terms energy: -125.032806 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -33.602 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -337.396440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.396440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.737946 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.138 local terms energy: -109.851885 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -32.368 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -334.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.015906 (E_RNA) where: Base-Base interactions energy: -224.643 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.274 local terms energy: -110.098372 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -33.244 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -327.207174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.207174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.212318 (E_RNA) where: Base-Base interactions energy: -217.991 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.789 local terms energy: -108.432252 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -28.083 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -309.233265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.233265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.406568 (E_RNA) where: Base-Base interactions energy: -206.804 where: short stacking energy: -93.279 Base-Backbone interact. energy: 2.134 local terms energy: -104.735995 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -305.900941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.900941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.331156 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.184 local terms energy: -99.384880 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -28.828 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -397.057899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.057899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.123439 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -139.381 Base-Backbone interact. energy: -1.181 local terms energy: -133.404242 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.454 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -372.974704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.974704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.077123 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -126.357 Base-Backbone interact. energy: -2.782 local terms energy: -120.002594 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -36.100 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: 229 Temperature: 1.000000 Total energy: -381.693039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.693039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.771836 (E_RNA) where: Base-Base interactions energy: -256.080 where: short stacking energy: -121.794 Base-Backbone interact. energy: -1.557 local terms energy: -124.135074 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -31.550 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -353.447989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.447989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.789198 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.593 local terms energy: -117.722294 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -355.311745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.311745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.445015 (E_RNA) where: Base-Base interactions energy: -235.244 where: short stacking energy: -109.028 Base-Backbone interact. energy: 1.508 local terms energy: -121.709179 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -31.479 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: 229 Temperature: 1.150000 Total energy: -337.193912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.193912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.516502 (E_RNA) where: Base-Base interactions energy: -218.795 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.207 local terms energy: -118.514538 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -27.907 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: 229 Temperature: 1.200000 Total energy: -327.743371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.743371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.958606 (E_RNA) where: Base-Base interactions energy: -211.196 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.265 local terms energy: -116.497927 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -28.187 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -342.731778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.731778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.004301 (E_RNA) where: Base-Base interactions energy: -216.396 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.102 local terms energy: -126.506066 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -33.227 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -322.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.320466 (E_RNA) where: Base-Base interactions energy: -212.599 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.022 local terms energy: -110.698945 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -321.239844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.239844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.457903 (E_RNA) where: Base-Base interactions energy: -213.753 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.193 local terms energy: -107.511974 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -30.148 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -382.435391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.435391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.439916 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.675 local terms energy: -127.256543 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -34.079 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -393.149346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.149346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.286375 (E_RNA) where: Base-Base interactions energy: -256.341 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.039 local terms energy: -136.906478 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -33.752 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -375.736195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.780070 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -122.011 Base-Backbone interact. energy: -1.251 local terms energy: -117.410957 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.237 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -379.867134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.867134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976407 (E_RNA) where: Base-Base interactions energy: -247.669 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.774 local terms energy: -131.533274 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -34.979 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -362.402432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.402432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581851 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.563 local terms energy: -125.287995 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.991 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -339.428762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.428762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.606852 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.041 local terms energy: -115.143136 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -33.272 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -341.657134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.657134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.889781 (E_RNA) where: Base-Base interactions energy: -217.606 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.568 local terms energy: -123.715595 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -31.804 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -321.035116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.035116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396649 (E_RNA) where: Base-Base interactions energy: -205.309 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.847 local terms energy: -115.239890 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -28.834 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -306.655195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.021212 (E_RNA) where: Base-Base interactions energy: -210.021 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.261 local terms energy: -96.739128 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -25.354 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -297.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.780073 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -97.923 Base-Backbone interact. energy: 0.733 local terms energy: -97.775014 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -21.150 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -390.200295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310850 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.034 local terms energy: -127.747422 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -34.614 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -385.325113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414711 (E_RNA) where: Base-Base interactions energy: -264.784 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.127 local terms energy: -120.503426 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -37.732 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: 231 Temperature: 1.000000 Total energy: -365.202885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.202885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287906 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.350 local terms energy: -121.765370 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -34.903 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -375.963102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.963102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.226164 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.197 local terms energy: -125.279461 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -369.589248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.589248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.669476 (E_RNA) where: Base-Base interactions energy: -248.427 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.394 local terms energy: -120.848374 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.911 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -341.202301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.202301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.328293 (E_RNA) where: Base-Base interactions energy: -222.840 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.365 local terms energy: -118.123471 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.427 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -335.125286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.125286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.256188 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.670 local terms energy: -117.238201 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -31.008 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -345.019077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.621551 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.127 local terms energy: -119.664508 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -30.302 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -305.510648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.510648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.025735 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.817 local terms energy: -104.878156 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -28.302 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -305.448969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.448969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.595219 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -92.985 Base-Backbone interact. energy: -0.112 local terms energy: -107.974380 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -26.034 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -395.297103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.297103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.335233 (E_RNA) where: Base-Base interactions energy: -262.360 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.574 local terms energy: -132.400997 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.403 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -389.135830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.437413 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.509 local terms energy: -134.995457 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -32.665 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -381.008325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333259 (E_RNA) where: Base-Base interactions energy: -253.028 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.325 local terms energy: -127.980204 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -361.281616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.281616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.483649 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.005 local terms energy: -128.336409 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -36.112 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -360.439625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.439625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571437 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.413 local terms energy: -119.683118 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -33.043 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -364.427463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.427463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.477285 (E_RNA) where: Base-Base interactions energy: -240.047 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.647 local terms energy: -123.783064 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -34.029 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -341.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.910232 (E_RNA) where: Base-Base interactions energy: -233.116 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.226 local terms energy: -108.568752 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -33.724 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -328.172853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.782722 (E_RNA) where: Base-Base interactions energy: -214.727 where: short stacking energy: -102.406 Base-Backbone interact. energy: 0.096 local terms energy: -114.151655 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -29.639 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -318.335594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.335594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.638357 (E_RNA) where: Base-Base interactions energy: -208.031 where: short stacking energy: -88.829 Base-Backbone interact. energy: 2.531 local terms energy: -113.137873 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -23.970 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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -324.765906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.765906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.966162 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.152 local terms energy: -98.542814 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -24.721 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -396.161936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.161936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.416409 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.791 local terms energy: -134.070530 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -394.480511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.480511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.638496 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.047 local terms energy: -135.157903 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.056 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -387.082394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569803 (E_RNA) where: Base-Base interactions energy: -262.883 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.128 local terms energy: -124.558159 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -368.554833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806203 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.057 local terms energy: -121.686859 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -35.867 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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -360.761118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.950648 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -114.028 Base-Backbone interact. energy: -1.790 local terms energy: -117.384689 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -31.618 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -364.167237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.167237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.302197 (E_RNA) where: Base-Base interactions energy: -245.311 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.010 local terms energy: -118.981511 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -343.972100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.972100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.079121 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.928 local terms energy: -109.946147 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -29.984 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -333.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.933492 (E_RNA) where: Base-Base interactions energy: -229.449 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.071 local terms energy: -104.413443 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -334.483132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.483132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.829733 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -110.711 Base-Backbone interact. energy: 0.196 local terms energy: -110.580593 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -30.758 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -328.558065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.558065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.096209 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.172 local terms energy: -114.116488 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -395.488063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.488063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599320 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.842 local terms energy: -136.933704 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -38.142 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -384.600905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.600905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.734986 (E_RNA) where: Base-Base interactions energy: -260.657 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.284 local terms energy: -123.794153 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -34.196 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -390.126760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.126760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158724 (E_RNA) where: Base-Base interactions energy: -252.054 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.816 local terms energy: -137.288982 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.078 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -369.436627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.436627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.654493 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.069 local terms energy: -116.505301 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -32.365 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -337.016437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280596 (E_RNA) where: Base-Base interactions energy: -224.861 where: short stacking energy: -112.161 Base-Backbone interact. energy: -1.030 local terms energy: -111.389195 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -31.580 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -353.034808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473961 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -123.256 Base-Backbone interact. energy: 0.246 local terms energy: -118.554534 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -353.633935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.633935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.832202 (E_RNA) where: Base-Base interactions energy: -240.254 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.237 local terms energy: -113.341878 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -31.657 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -322.763690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.763690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.734838 (E_RNA) where: Base-Base interactions energy: -212.634 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.917 local terms energy: -110.183728 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -318.438253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.438253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906663 (E_RNA) where: Base-Base interactions energy: -211.978 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.407 local terms energy: -106.521945 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -30.252 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: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -302.548029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.548029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.842178 (E_RNA) where: Base-Base interactions energy: -209.329 where: short stacking energy: -103.150 Base-Backbone interact. energy: -0.178 local terms energy: -93.335777 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -28.798 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -395.697906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.813481 (E_RNA) where: Base-Base interactions energy: -265.579 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.319 local terms energy: -129.915020 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -37.621 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -382.066403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.066403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102168 (E_RNA) where: Base-Base interactions energy: -247.706 where: short stacking energy: -130.992 Base-Backbone interact. energy: 0.130 local terms energy: -134.525547 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.152 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -374.464308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600835 (E_RNA) where: Base-Base interactions energy: -247.102 where: short stacking energy: -124.300 Base-Backbone interact. energy: -0.028 local terms energy: -127.470050 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -35.246 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -361.627172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.627172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.911845 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.319 local terms energy: -117.031120 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -32.871 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -362.214025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.214025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.812240 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.622 local terms energy: -122.888968 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -348.380595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.380595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.714530 (E_RNA) where: Base-Base interactions energy: -225.227 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.003 local terms energy: -123.484858 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -32.017 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -332.654176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.654176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.158293 (E_RNA) where: Base-Base interactions energy: -217.697 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.088 local terms energy: -115.373288 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.086 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -345.515155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.515155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.231067 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.863 local terms energy: -112.021641 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -320.251957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.251957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208040 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.156 local terms energy: -118.791734 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -296.373075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.837060 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.818 local terms energy: -101.455797 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -26.709 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -396.024227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.024227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.057293 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.206 local terms energy: -127.262533 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.244 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -383.978251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.978251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.202022 (E_RNA) where: Base-Base interactions energy: -250.142 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.631 local terms energy: -133.429178 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -38.070 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -372.472127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.472127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597010 (E_RNA) where: Base-Base interactions energy: -246.449 where: short stacking energy: -117.726 Base-Backbone interact. energy: -1.231 local terms energy: -124.916864 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -36.475 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -355.587031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.828762 (E_RNA) where: Base-Base interactions energy: -234.893 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.178 local terms energy: -120.757750 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -30.807 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: 236 Temperature: 1.100000 Total energy: -366.371005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.429932 (E_RNA) where: Base-Base interactions energy: -248.575 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.522 local terms energy: -117.333267 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -37.739 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: 236 Temperature: 1.150000 Total energy: -346.521795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521795 (E_RNA) where: Base-Base interactions energy: -233.597 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.249 local terms energy: -112.675995 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -27.259 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -334.570559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.570559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.804047 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -112.838 Base-Backbone interact. energy: -1.230 local terms energy: -109.045541 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -32.988 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -326.888124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.888124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.131333 (E_RNA) where: Base-Base interactions energy: -214.521 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.003 local terms energy: -112.607289 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -336.076682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.076682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.324546 (E_RNA) where: Base-Base interactions energy: -223.285 where: short stacking energy: -111.347 Base-Backbone interact. energy: 0.799 local terms energy: -113.838850 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -31.051 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -311.703738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.703738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.872234 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -100.871 Base-Backbone interact. energy: 0.721 local terms energy: -112.407822 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -32.624 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -394.760683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.760683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086028 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.306 local terms energy: -130.876336 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.809 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -380.705506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.705506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.763817 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.456 local terms energy: -135.521455 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -38.961 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -380.718670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.874822 (E_RNA) where: Base-Base interactions energy: -253.580 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.002 local terms energy: -127.292455 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -359.634023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.634023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.722706 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.031 local terms energy: -115.908439 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -34.566 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -352.588271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.596776 (E_RNA) where: Base-Base interactions energy: -227.489 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.223 local terms energy: -124.884292 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -35.824 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -347.106728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.106728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.405356 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.485 local terms energy: -123.665567 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -30.875 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -342.389664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.389664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.405144 (E_RNA) where: Base-Base interactions energy: -232.642 where: short stacking energy: -104.454 Base-Backbone interact. energy: -0.990 local terms energy: -108.772741 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -27.430 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -331.339882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.806329 (E_RNA) where: Base-Base interactions energy: -223.603 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.220 local terms energy: -107.982599 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -314.979568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.979568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.044737 (E_RNA) where: Base-Base interactions energy: -206.242 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.400 local terms energy: -108.402012 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -27.942 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -313.300644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.300644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.518259 (E_RNA) where: Base-Base interactions energy: -212.809 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.674 local terms energy: -100.034590 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -28.050 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -392.179138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486907 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -130.897 Base-Backbone interact. energy: 0.191 local terms energy: -133.509785 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -381.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.073795 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -122.444 Base-Backbone interact. energy: 0.318 local terms energy: -131.893702 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -37.045 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -382.019444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.019444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120754 (E_RNA) where: Base-Base interactions energy: -252.357 where: short stacking energy: -117.433 Base-Backbone interact. energy: -1.719 local terms energy: -128.045330 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.424 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -373.404572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.404572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679978 (E_RNA) where: Base-Base interactions energy: -241.616 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.019 local terms energy: -132.045707 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -349.690804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.690804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.819154 (E_RNA) where: Base-Base interactions energy: -234.646 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.698 local terms energy: -114.475266 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -32.260 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -335.575210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.575210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.013853 (E_RNA) where: Base-Base interactions energy: -223.657 where: short stacking energy: -109.742 Base-Backbone interact. energy: -0.565 local terms energy: -111.792116 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -351.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.764959 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.102 local terms energy: -107.022641 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -34.998 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -326.805889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.805889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.402476 (E_RNA) where: Base-Base interactions energy: -215.500 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.110 local terms energy: -111.792203 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -30.786 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -313.498586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.498586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166078 (E_RNA) where: Base-Base interactions energy: -204.637 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.742 local terms energy: -108.786831 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -296.685021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.685021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.952547 (E_RNA) where: Base-Base interactions energy: -191.672 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.184 local terms energy: -106.096310 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -395.438962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.438962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.630578 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.311 local terms energy: -132.740964 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -37.617 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -383.131832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.131832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.244077 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -126.817 Base-Backbone interact. energy: 1.545 local terms energy: -127.449954 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.264 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -382.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.573888 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.335 local terms energy: -129.625354 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -369.531026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.531026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.649297 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.116 local terms energy: -123.764856 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -32.663 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -343.006047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.006047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.464797 (E_RNA) where: Base-Base interactions energy: -229.571 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.045 local terms energy: -113.848829 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -354.017428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.017428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.512504 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.237 local terms energy: -120.496063 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -340.644235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.644235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.744539 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -111.321 Base-Backbone interact. energy: -1.703 local terms energy: -113.853633 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -32.590 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -318.208377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.208377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.306532 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.301 local terms energy: -97.991120 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -30.599 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -328.482101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.482101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.672749 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.257 local terms energy: -107.288845 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -28.236 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -296.186402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.186402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.519139 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.106 local terms energy: -89.128759 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -28.775 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -394.599347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.599347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.796178 (E_RNA) where: Base-Base interactions energy: -267.625 where: short stacking energy: -130.763 Base-Backbone interact. energy: 0.758 local terms energy: -127.928733 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -34.153 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -393.661756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.845952 (E_RNA) where: Base-Base interactions energy: -256.615 where: short stacking energy: -125.207 Base-Backbone interact. energy: 0.463 local terms energy: -137.694086 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -379.564076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.564076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.695704 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.776 local terms energy: -126.506139 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -35.376 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: 240 Temperature: 1.050000 Total energy: -370.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.803605 (E_RNA) where: Base-Base interactions energy: -253.427 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.280 local terms energy: -117.096765 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -37.020 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: 240 Temperature: 1.100000 Total energy: -367.865931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.952158 (E_RNA) where: Base-Base interactions energy: -248.271 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.185 local terms energy: -118.496183 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -37.727 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -351.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.289009 (E_RNA) where: Base-Base interactions energy: -226.650 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.001 local terms energy: -125.638476 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -32.981 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -338.594259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.594259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.852800 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -113.899 Base-Backbone interact. energy: -1.315 local terms energy: -116.903470 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -34.019 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -318.991956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.991956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.596747 (E_RNA) where: Base-Base interactions energy: -208.887 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.683 local terms energy: -110.027038 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -28.224 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -314.207153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.207153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.390728 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.794 local terms energy: -100.692287 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -26.107 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -323.051937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.051937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.497901 (E_RNA) where: Base-Base interactions energy: -221.078 where: short stacking energy: -102.463 Base-Backbone interact. energy: 0.460 local terms energy: -102.880236 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -34.118 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -391.145907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.416419 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -134.338 Base-Backbone interact. energy: -1.915 local terms energy: -127.055701 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.832 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -391.169691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.169691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.254904 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.001 local terms energy: -126.386280 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.701 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -374.956406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.221904 (E_RNA) where: Base-Base interactions energy: -240.429 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.706 local terms energy: -134.087277 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -363.352507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.352507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.493211 (E_RNA) where: Base-Base interactions energy: -239.156 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.012 local terms energy: -124.325118 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -353.300728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.300728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.525781 (E_RNA) where: Base-Base interactions energy: -246.499 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.009 local terms energy: -107.017042 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -33.230 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -341.702137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.702137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939010 (E_RNA) where: Base-Base interactions energy: -237.253 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.161 local terms energy: -104.525303 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -27.623 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: 241 Temperature: 1.200000 Total energy: -343.244060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.244060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.302700 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.302 local terms energy: -114.616018 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -26.983 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -330.161118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.458315 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.015 local terms energy: -112.286137 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -30.235 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -312.784808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.784808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.178217 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -105.898 Base-Backbone interact. energy: 2.366 local terms energy: -111.677070 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -28.098 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -307.962110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.962110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.269947 (E_RNA) where: Base-Base interactions energy: -213.214 where: short stacking energy: -92.261 Base-Backbone interact. energy: 0.562 local terms energy: -95.618061 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -26.301 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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -401.540651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.623566 (E_RNA) where: Base-Base interactions energy: -265.138 where: short stacking energy: -131.562 Base-Backbone interact. energy: -1.500 local terms energy: -134.984810 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -38.314 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -393.466809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.606813 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.608 local terms energy: -136.969816 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.780 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -372.791711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.791711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360769 (E_RNA) where: Base-Base interactions energy: -247.992 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.025 local terms energy: -125.343730 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -39.212 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -369.681683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.681683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820872 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.043 local terms energy: -132.706186 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.651 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -360.727401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.727401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.109702 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.372 local terms energy: -116.942904 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -32.305 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -359.674080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.674080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.804714 (E_RNA) where: Base-Base interactions energy: -232.509 where: short stacking energy: -113.225 Base-Backbone interact. energy: -1.830 local terms energy: -125.465618 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -34.778 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -346.639497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.639497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919926 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -114.881 Base-Backbone interact. energy: -1.251 local terms energy: -112.572747 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -33.087 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: 242 Temperature: 1.250000 Total energy: -320.834598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.834598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.204316 (E_RNA) where: Base-Base interactions energy: -217.275 where: short stacking energy: -109.112 Base-Backbone interact. energy: 0.254 local terms energy: -104.182884 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -29.840 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -319.055907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.055907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.468410 (E_RNA) where: Base-Base interactions energy: -208.937 where: short stacking energy: -112.617 Base-Backbone interact. energy: 0.842 local terms energy: -111.373685 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -31.235 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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -304.831803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.831803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.883570 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.302 local terms energy: -98.537072 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -26.459 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -396.515652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.682695 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.001 local terms energy: -138.284752 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.600 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -383.334169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.440526 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.178 local terms energy: -124.237358 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -33.596 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: 243 Temperature: 1.000000 Total energy: -373.351787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.351787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434621 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.317 local terms energy: -126.840509 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -33.382 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -375.551213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.668049 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -124.268 Base-Backbone interact. energy: -0.015 local terms energy: -118.377148 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.280 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: 243 Temperature: 1.100000 Total energy: -349.145673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.145673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.220292 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.872 local terms energy: -112.536817 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -28.931 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -354.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.354860 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -116.401 Base-Backbone interact. energy: -1.243 local terms energy: -110.883509 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -31.812 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -353.328207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.328207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.654473 (E_RNA) where: Base-Base interactions energy: -241.032 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.010 local terms energy: -112.613159 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -36.705 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -323.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.657677 (E_RNA) where: Base-Base interactions energy: -216.010 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.194 local terms energy: -107.453027 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -31.873 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -325.459605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.459605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.550125 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.013 local terms energy: -105.210030 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.013 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -306.864221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.864221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095390 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.157 local terms energy: -98.693777 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -25.080 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -385.687486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.687486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.894579 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -131.832 Base-Backbone interact. energy: -1.235 local terms energy: -125.762875 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -36.138 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -386.627373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670348 (E_RNA) where: Base-Base interactions energy: -259.815 where: short stacking energy: -123.441 Base-Backbone interact. energy: -0.427 local terms energy: -126.428223 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -37.976 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: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -366.680739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.680739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.814156 (E_RNA) where: Base-Base interactions energy: -242.582 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.022 local terms energy: -124.210839 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -35.715 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -361.283322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.283322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.525475 (E_RNA) where: Base-Base interactions energy: -241.730 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.415 local terms energy: -119.379649 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -31.383 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -367.451970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.451970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.978380 (E_RNA) where: Base-Base interactions energy: -244.810 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.001 local terms energy: -123.167420 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -344.667765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.667765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.896584 (E_RNA) where: Base-Base interactions energy: -225.051 where: short stacking energy: -104.984 Base-Backbone interact. energy: -1.503 local terms energy: -118.342527 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -33.384 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -344.950102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.014469 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -107.727 Base-Backbone interact. energy: -1.320 local terms energy: -119.154102 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -32.406 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -324.464137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.143129 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.028 local terms energy: -101.640509 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -319.249067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.557192 (E_RNA) where: Base-Base interactions energy: -211.797 where: short stacking energy: -96.594 Base-Backbone interact. energy: 0.686 local terms energy: -108.446161 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -30.149 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -289.508487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.508487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.905428 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.789 local terms energy: -108.262186 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -385.427360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758549 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.003 local terms energy: -130.877208 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.560 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -372.238189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.238189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.257409 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -127.332 Base-Backbone interact. energy: -0.089 local terms energy: -122.699695 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -33.542 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -388.171721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.256969 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.026 local terms energy: -132.421698 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.475 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -366.421006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.421006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596859 (E_RNA) where: Base-Base interactions energy: -244.599 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.637 local terms energy: -121.361147 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -36.976 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -369.973458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.189842 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.031 local terms energy: -126.655008 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -33.440 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -346.051965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.051965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.062561 (E_RNA) where: Base-Base interactions energy: -225.086 where: short stacking energy: -106.786 Base-Backbone interact. energy: -0.126 local terms energy: -120.850897 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -29.792 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -330.040653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.180411 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.565 local terms energy: -101.230661 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -30.408 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -341.300807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.300807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.363017 (E_RNA) where: Base-Base interactions energy: -227.223 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.080 local terms energy: -114.059514 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -30.413 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -316.745092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.745092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875962 (E_RNA) where: Base-Base interactions energy: -206.994 where: short stacking energy: -100.464 Base-Backbone interact. energy: 2.782 local terms energy: -112.664854 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -22.736 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -316.491492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.491492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.973056 (E_RNA) where: Base-Base interactions energy: -219.887 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.188 local terms energy: -96.897676 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -31.145 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -399.714796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.714796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.752760 (E_RNA) where: Base-Base interactions energy: -271.525 where: short stacking energy: -141.946 Base-Backbone interact. energy: -0.414 local terms energy: -127.814222 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -39.141 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -370.271253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.271253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289523 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.037 local terms energy: -124.029249 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -32.315 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: 246 Temperature: 1.000000 Total energy: -379.154398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.154398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.253451 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.002 local terms energy: -124.364704 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -36.403 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -378.273967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.273967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364465 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.132 local terms energy: -131.134869 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -35.192 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -345.110979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.465252 (E_RNA) where: Base-Base interactions energy: -220.091 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.802 local terms energy: -124.571808 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -32.142 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -354.451804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.451804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.492058 (E_RNA) where: Base-Base interactions energy: -239.115 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.712 local terms energy: -114.665462 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -32.736 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -344.670851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.830350 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.009 local terms energy: -110.213534 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -34.865 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -329.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.002246 (E_RNA) where: Base-Base interactions energy: -221.526 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.238 local terms energy: -108.238340 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -29.816 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -317.779033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.939110 (E_RNA) where: Base-Base interactions energy: -207.406 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.956 local terms energy: -109.577618 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -26.429 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: 246 Temperature: 1.350000 Total energy: -293.646898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.646898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.310044 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -91.618 Base-Backbone interact. energy: 0.525 local terms energy: -97.199364 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -396.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.014100 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.008 local terms energy: -135.366640 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.833 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -398.169450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.169450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330975 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -141.351 Base-Backbone interact. energy: -1.265 local terms energy: -123.972435 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -38.080 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -370.764620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.764620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151071 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -125.719 Base-Backbone interact. energy: 0.429 local terms energy: -126.825583 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -36.081 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -367.055511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.055511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.067955 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -117.698 Base-Backbone interact. energy: -1.089 local terms energy: -124.847722 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -34.286 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -374.095155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.095155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172932 (E_RNA) where: Base-Base interactions energy: -252.689 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.286 local terms energy: -121.197839 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.236 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -348.206884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.206884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462952 (E_RNA) where: Base-Base interactions energy: -236.815 where: short stacking energy: -108.086 Base-Backbone interact. energy: -1.667 local terms energy: -109.980569 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -333.772513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.772513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.796040 (E_RNA) where: Base-Base interactions energy: -211.518 where: short stacking energy: -102.074 Base-Backbone interact. energy: 0.168 local terms energy: -122.446478 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -30.840 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -355.367949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.367949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.503108 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.011 local terms energy: -109.376775 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.087 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -310.582882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.582882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.705891 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.506 local terms energy: -111.607734 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -25.649 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -314.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.868106 (E_RNA) where: Base-Base interactions energy: -214.072 where: short stacking energy: -99.646 Base-Backbone interact. energy: -0.632 local terms energy: -100.163545 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -26.056 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -392.620079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.620079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.695865 (E_RNA) where: Base-Base interactions energy: -254.131 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.046 local terms energy: -138.519016 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.889 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -391.328782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354938 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.994 local terms energy: -128.133399 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.759 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -371.300978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.300978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582969 (E_RNA) where: Base-Base interactions energy: -239.121 where: short stacking energy: -121.741 Base-Backbone interact. energy: -1.305 local terms energy: -131.157132 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -32.860 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -372.345570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.688976 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.016 local terms energy: -119.994897 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.530 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -373.214354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.214354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.322859 (E_RNA) where: Base-Base interactions energy: -246.328 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.593 local terms energy: -126.401808 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -35.630 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -353.272430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.272430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170398 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.016 local terms energy: -120.085520 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -344.867911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.867911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.010441 (E_RNA) where: Base-Base interactions energy: -221.509 where: short stacking energy: -108.460 Base-Backbone interact. energy: -1.059 local terms energy: -122.442365 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -29.806 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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -322.497194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.497194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762419 (E_RNA) where: Base-Base interactions energy: -210.091 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.128 local terms energy: -112.543347 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -30.449 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -313.684948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.684948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.120248 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -101.278 Base-Backbone interact. energy: -0.139 local terms energy: -112.606059 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -33.260 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -318.979075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.979075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.232788 (E_RNA) where: Base-Base interactions energy: -213.975 where: short stacking energy: -105.297 Base-Backbone interact. energy: -0.099 local terms energy: -105.158398 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -29.990 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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -398.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.281591 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.023 local terms energy: -134.655959 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -371.866773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.866773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.128507 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.009 local terms energy: -126.783689 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -378.998657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.998657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.233845 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.516 local terms energy: -125.194873 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -379.106206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.106206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121858 (E_RNA) where: Base-Base interactions energy: -258.563 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.093 local terms energy: -120.466252 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.330 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -378.107050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.107050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.258501 (E_RNA) where: Base-Base interactions energy: -257.293 where: short stacking energy: -134.303 Base-Backbone interact. energy: 0.270 local terms energy: -121.235437 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.365 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -353.126000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.126000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009836 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.020 local terms energy: -122.897093 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -354.541487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.541487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.840304 (E_RNA) where: Base-Base interactions energy: -240.531 where: short stacking energy: -127.407 Base-Backbone interact. energy: -1.800 local terms energy: -112.509097 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -38.342 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -316.309853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.309853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.135031 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.519 local terms energy: -102.742900 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -317.002130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.002130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.168871 (E_RNA) where: Base-Base interactions energy: -214.872 where: short stacking energy: -95.877 Base-Backbone interact. energy: 1.324 local terms energy: -103.620803 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -27.587 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -308.362331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.362331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.709271 (E_RNA) where: Base-Base interactions energy: -198.601 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.170 local terms energy: -109.937754 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -23.287 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -388.364417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.364417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.456671 (E_RNA) where: Base-Base interactions energy: -249.960 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.561 local terms energy: -137.935360 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.118 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -400.524259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.524259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.568606 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -131.261 Base-Backbone interact. energy: -3.608 local terms energy: -132.983075 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -383.934554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.934554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.502490 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.019 local terms energy: -121.126575 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -372.555647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.555647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680394 (E_RNA) where: Base-Base interactions energy: -245.986 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.121 local terms energy: -126.573620 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.083 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -360.574204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.574204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807330 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.202 local terms energy: -117.929568 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -26.256 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: 250 Temperature: 1.150000 Total energy: -340.082563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.082563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.151211 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.109 local terms energy: -121.111175 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.422 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -328.210943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305423 (E_RNA) where: Base-Base interactions energy: -225.435 where: short stacking energy: -106.534 Base-Backbone interact. energy: -1.303 local terms energy: -101.567520 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -26.513 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -334.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.868876 (E_RNA) where: Base-Base interactions energy: -214.026 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.204 local terms energy: -120.638856 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -28.995 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -327.867444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.964393 (E_RNA) where: Base-Base interactions energy: -221.109 where: short stacking energy: -95.255 Base-Backbone interact. energy: -1.248 local terms energy: -105.608220 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -26.451 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -272.861024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.861024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.563761 (E_RNA) where: Base-Base interactions energy: -181.868 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.022 local terms energy: -91.673658 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -25.144 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -403.801696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.839814 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -130.338 Base-Backbone interact. energy: -3.759 local terms energy: -134.800031 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.232 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -395.257452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.642419 (E_RNA) where: Base-Base interactions energy: -253.397 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.184 local terms energy: -142.061872 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -381.753732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.804199 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.419 local terms energy: -129.749549 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.803 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -365.883554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.351906 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.673 local terms energy: -122.868372 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -374.396232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679351 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -120.499 Base-Backbone interact. energy: -0.066 local terms energy: -123.204541 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -33.662 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -350.541042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.541042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594046 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.013 local terms energy: -115.963046 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -35.781 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -344.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.870193 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.117 local terms energy: -115.882281 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -327.490548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.490548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.073484 (E_RNA) where: Base-Base interactions energy: -218.685 where: short stacking energy: -102.248 Base-Backbone interact. energy: 0.639 local terms energy: -110.028004 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -30.023 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -309.138070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.138070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.282140 (E_RNA) where: Base-Base interactions energy: -209.589 where: short stacking energy: -100.303 Base-Backbone interact. energy: -0.795 local terms energy: -98.897433 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -25.860 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -305.136438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.136438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351777 (E_RNA) where: Base-Base interactions energy: -195.556 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.048 local terms energy: -110.747311 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -389.134002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.180645 (E_RNA) where: Base-Base interactions energy: -259.504 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.380 local terms energy: -129.296363 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -35.161 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -391.958738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168362 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.440 local terms energy: -135.988392 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -37.959 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -387.324362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582566 (E_RNA) where: Base-Base interactions energy: -251.572 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.106 local terms energy: -135.905197 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -36.253 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -361.467034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.467034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781965 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.338 local terms energy: -114.521041 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -34.695 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: 252 Temperature: 1.100000 Total energy: -344.930145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.930145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050694 (E_RNA) where: Base-Base interactions energy: -233.598 where: short stacking energy: -106.028 Base-Backbone interact. energy: -1.488 local terms energy: -109.964502 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -28.422 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -361.341702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.506469 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -120.640 Base-Backbone interact. energy: -1.737 local terms energy: -118.746557 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -34.056 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -332.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.364811 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.212 local terms energy: -108.564644 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -33.134 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -329.252013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.252013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.408514 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.589 local terms energy: -104.458390 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -28.146 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -312.663459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.663459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.892093 (E_RNA) where: Base-Base interactions energy: -207.943 where: short stacking energy: -95.690 Base-Backbone interact. energy: 0.979 local terms energy: -105.927970 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -23.831 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -318.287931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.287931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.592283 (E_RNA) where: Base-Base interactions energy: -205.227 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.002 local terms energy: -113.362524 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -32.428 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -395.125591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.125591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.190970 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.497 local terms energy: -131.083870 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -375.788419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.788419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.806767 (E_RNA) where: Base-Base interactions energy: -255.878 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.166 local terms energy: -119.762383 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -31.106 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -376.326528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512797 (E_RNA) where: Base-Base interactions energy: -248.503 where: short stacking energy: -119.220 Base-Backbone interact. energy: -3.417 local terms energy: -124.592570 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -33.074 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -368.825738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.825738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.945097 (E_RNA) where: Base-Base interactions energy: -243.329 where: short stacking energy: -121.932 Base-Backbone interact. energy: -1.319 local terms energy: -124.297797 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.430 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -369.298487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.298487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.345265 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -112.526 Base-Backbone interact. energy: -1.032 local terms energy: -114.508470 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -31.673 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -350.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612351 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.570 local terms energy: -115.638217 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -29.249 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -333.974320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.974320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.120474 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -106.203 Base-Backbone interact. energy: -0.249 local terms energy: -106.427138 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -28.843 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -309.619866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.619866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138814 (E_RNA) where: Base-Base interactions energy: -202.618 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.207 local terms energy: -107.313811 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -27.299 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -308.743922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.743922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.163423 (E_RNA) where: Base-Base interactions energy: -209.163 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.231 local terms energy: -99.769282 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -313.323567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.323567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.536128 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -96.581 Base-Backbone interact. energy: 0.088 local terms energy: -106.768066 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -27.038 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -393.381740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.381740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.527324 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -136.916 Base-Backbone interact. energy: -0.005 local terms energy: -135.694489 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.633 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -387.869143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.869143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.153048 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -130.175 Base-Backbone interact. energy: 1.368 local terms energy: -134.800958 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -38.313 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -385.267513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.267513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.337962 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.023 local terms energy: -132.623100 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -40.723 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -366.754915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.754915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.930465 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.631 local terms energy: -129.117268 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.547 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -356.758838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.758838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.772789 (E_RNA) where: Base-Base interactions energy: -241.598 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.150 local terms energy: -115.025515 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -32.839 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -344.289485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.289485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.737867 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -118.189 Base-Backbone interact. energy: 1.381 local terms energy: -108.244416 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -29.154 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -329.224254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.224254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.321329 (E_RNA) where: Base-Base interactions energy: -216.264 where: short stacking energy: -99.900 Base-Backbone interact. energy: -3.203 local terms energy: -109.853616 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -28.455 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -330.089421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.089421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.182834 (E_RNA) where: Base-Base interactions energy: -214.512 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.985 local terms energy: -114.685534 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -25.269 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -314.068467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.297577 (E_RNA) where: Base-Base interactions energy: -210.008 where: short stacking energy: -113.679 Base-Backbone interact. energy: -1.252 local terms energy: -103.037319 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -29.173 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -325.176188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.176188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.736574 (E_RNA) where: Base-Base interactions energy: -221.696 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.005 local terms energy: -104.036022 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -30.424 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -399.420617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.594419 (E_RNA) where: Base-Base interactions energy: -263.489 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.321 local terms energy: -135.783992 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -393.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.289161 (E_RNA) where: Base-Base interactions energy: -262.468 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.441 local terms energy: -130.379624 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -39.772 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -385.243277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.243277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271965 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.293 local terms energy: -121.056199 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -37.653 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -365.419851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.419851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.604880 (E_RNA) where: Base-Base interactions energy: -241.762 where: short stacking energy: -117.547 Base-Backbone interact. energy: -1.354 local terms energy: -122.488612 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -35.335 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -357.528305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.528305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679901 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -121.664 Base-Backbone interact. energy: -0.420 local terms energy: -127.445141 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -34.853 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -342.743471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.743471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.032003 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.470 local terms energy: -111.181718 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -30.920 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -343.080911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.080911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.424979 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.422 local terms energy: -119.748202 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -31.488 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -329.407938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.792745 (E_RNA) where: Base-Base interactions energy: -227.019 where: short stacking energy: -106.655 Base-Backbone interact. energy: 3.176 local terms energy: -105.949728 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -34.534 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -317.864531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.864531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.072127 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -97.687 Base-Backbone interact. energy: 0.207 local terms energy: -107.532637 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -28.618 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -318.903249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.903249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.226986 (E_RNA) where: Base-Base interactions energy: -201.131 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.380 local terms energy: -117.715561 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -27.920 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -387.244311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.244311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363196 (E_RNA) where: Base-Base interactions energy: -264.207 where: short stacking energy: -127.576 Base-Backbone interact. energy: 0.029 local terms energy: -123.185248 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -38.327 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -394.538212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.538212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.599122 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.387 local terms energy: -134.116990 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.275 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -366.536865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.536865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100966 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -114.195 Base-Backbone interact. energy: 0.789 local terms energy: -117.458884 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -32.141 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -382.745112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.745112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.118396 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.001 local terms energy: -126.355524 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -355.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563568 (E_RNA) where: Base-Base interactions energy: -223.163 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.026 local terms energy: -132.375212 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -32.048 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -356.970012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.970012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.402431 (E_RNA) where: Base-Base interactions energy: -241.897 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.208 local terms energy: -115.296905 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -37.700 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: 256 Temperature: 1.200000 Total energy: -318.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.753267 (E_RNA) where: Base-Base interactions energy: -201.698 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.321 local terms energy: -116.734693 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -29.990 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -325.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.600696 (E_RNA) where: Base-Base interactions energy: -220.120 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.130 local terms energy: -105.351058 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -30.694 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -314.302305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.302305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766045 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.015 local terms energy: -115.034632 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -29.797 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: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -317.405230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.002356 (E_RNA) where: Base-Base interactions energy: -225.215 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.066 local terms energy: -92.721621 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -35.621 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -387.960554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.979372 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.003 local terms energy: -129.079084 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.746 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -385.577830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.649494 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.010 local terms energy: -127.214306 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -37.891 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -384.347968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.347968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.489055 (E_RNA) where: Base-Base interactions energy: -250.221 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.004 local terms energy: -134.263867 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -355.270735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.494232 (E_RNA) where: Base-Base interactions energy: -239.591 where: short stacking energy: -110.491 Base-Backbone interact. energy: 0.740 local terms energy: -116.643118 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -29.182 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -362.539940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.539940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.077504 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.068 local terms energy: -126.690686 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -345.679245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.679245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.921759 (E_RNA) where: Base-Base interactions energy: -222.854 where: short stacking energy: -96.866 Base-Backbone interact. energy: -2.215 local terms energy: -120.853259 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -30.667 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: 257 Temperature: 1.200000 Total energy: -337.185186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.185186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.252949 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.309 local terms energy: -116.189801 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -33.060 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -320.183544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.183544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.264415 (E_RNA) where: Base-Base interactions energy: -223.303 where: short stacking energy: -113.834 Base-Backbone interact. energy: -1.908 local terms energy: -95.053267 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -29.675 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -307.356418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.356418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.674744 (E_RNA) where: Base-Base interactions energy: -196.621 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.015 local terms energy: -111.038460 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -29.620 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -309.920322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.920322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.133992 (E_RNA) where: Base-Base interactions energy: -206.732 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.131 local terms energy: -103.271669 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -22.879 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -395.605923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.605923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.817204 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.734 local terms energy: -137.334924 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -38.490 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -383.897823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.993646 (E_RNA) where: Base-Base interactions energy: -255.429 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.033 local terms energy: -128.531998 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -37.482 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -378.125797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.125797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445717 (E_RNA) where: Base-Base interactions energy: -249.562 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.030 local terms energy: -128.854141 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -377.359365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.359365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422708 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.229 local terms energy: -126.109221 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -35.110 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -354.394724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.700211 (E_RNA) where: Base-Base interactions energy: -232.241 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.026 local terms energy: -122.433007 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -363.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.830682 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.731 local terms energy: -131.119386 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.983 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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -340.183620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.183620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.224877 (E_RNA) where: Base-Base interactions energy: -218.985 where: short stacking energy: -105.352 Base-Backbone interact. energy: 0.065 local terms energy: -121.304892 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -30.281 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -325.667600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.667600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.714258 (E_RNA) where: Base-Base interactions energy: -225.205 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.131 local terms energy: -100.377606 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -26.751 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -320.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.751885 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -96.907 Base-Backbone interact. energy: 0.095 local terms energy: -111.247841 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -28.294 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: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -311.364601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.364601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.990480 (E_RNA) where: Base-Base interactions energy: -216.541 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.082 local terms energy: -95.367315 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -376.723934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936756 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.161 local terms energy: -126.540234 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -375.868393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916719 (E_RNA) where: Base-Base interactions energy: -243.952 where: short stacking energy: -125.615 Base-Backbone interact. energy: -1.556 local terms energy: -130.408229 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -36.439 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -381.530894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.530894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.727618 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.890 local terms energy: -122.408523 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -31.276 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -377.924287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097182 (E_RNA) where: Base-Base interactions energy: -246.555 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.414 local terms energy: -131.128421 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.439 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -358.915418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.915418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354805 (E_RNA) where: Base-Base interactions energy: -244.556 where: short stacking energy: -118.837 Base-Backbone interact. energy: 0.739 local terms energy: -115.537757 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -355.260519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.260519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365497 (E_RNA) where: Base-Base interactions energy: -230.405 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.369 local terms energy: -124.592241 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -35.643 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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -340.131687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.131687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.509155 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.216 local terms energy: -118.637465 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.290 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -314.081733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.148817 (E_RNA) where: Base-Base interactions energy: -216.622 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.509 local terms energy: -97.017522 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.828 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -316.082402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.082402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.305406 (E_RNA) where: Base-Base interactions energy: -207.108 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.065 local terms energy: -109.132078 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -313.810731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.651645 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.113 local terms energy: -110.330851 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -379.389773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.544039 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.411 local terms energy: -123.198867 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -391.107223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.135142 (E_RNA) where: Base-Base interactions energy: -258.824 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.022 local terms energy: -132.289497 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -39.455 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -368.940003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.940003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081342 (E_RNA) where: Base-Base interactions energy: -253.416 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.037 local terms energy: -115.628129 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -380.605097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.605097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.684084 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.371 local terms energy: -127.353589 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.663 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: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -370.179905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.179905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.543912 (E_RNA) where: Base-Base interactions energy: -237.440 where: short stacking energy: -126.203 Base-Backbone interact. energy: -0.043 local terms energy: -133.060466 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -37.469 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -346.422815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.422815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.106843 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.540 local terms energy: -123.361181 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -330.953287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.953287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.342791 (E_RNA) where: Base-Base interactions energy: -222.000 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.111 local terms energy: -109.231765 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -30.702 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -328.152648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.152648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.584216 (E_RNA) where: Base-Base interactions energy: -218.576 where: short stacking energy: -113.727 Base-Backbone interact. energy: 0.178 local terms energy: -110.186167 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -29.905 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -331.565858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036169 (E_RNA) where: Base-Base interactions energy: -225.246 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.181 local terms energy: -106.608679 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -30.755 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -305.313098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.460760 (E_RNA) where: Base-Base interactions energy: -200.860 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.267 local terms energy: -104.333252 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -24.747 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -393.959578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.959578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.225771 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.090 local terms energy: -132.042386 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -377.296359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.296359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.313368 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -121.118 Base-Backbone interact. energy: 0.143 local terms energy: -127.067672 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -37.726 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -379.936526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.936526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.191327 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.886 local terms energy: -129.024960 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -38.654 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -356.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754844 (E_RNA) where: Base-Base interactions energy: -230.435 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.566 local terms energy: -125.753603 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -33.409 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: 261 Temperature: 1.100000 Total energy: -368.113757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.113757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194006 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.098 local terms energy: -124.193291 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -34.779 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -342.473170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.999087 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.012 local terms energy: -117.989382 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -326.083836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.458166 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -107.970 Base-Backbone interact. energy: 1.782 local terms energy: -107.550528 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -33.708 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -330.730013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.730013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.831605 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.018 local terms energy: -114.172532 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -33.448 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -298.064366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.064366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680753 (E_RNA) where: Base-Base interactions energy: -190.594 where: short stacking energy: -92.541 Base-Backbone interact. energy: -0.834 local terms energy: -107.252890 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -28.992 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -305.646163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913453 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.090 local terms energy: -95.820399 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -28.965 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -396.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.770652 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.092 local terms energy: -132.870035 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -40.035 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -398.437014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.437014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.514729 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.061 local terms energy: -133.418931 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -37.991 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: 262 Temperature: 1.000000 Total energy: -385.504057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013108 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.590 local terms energy: -127.782319 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -38.919 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -373.066674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.066674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.406849 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.848 local terms energy: -121.594552 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.041 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -345.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.303355 (E_RNA) where: Base-Base interactions energy: -231.014 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.178 local terms energy: -114.110620 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -30.142 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -355.398392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.398392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581638 (E_RNA) where: Base-Base interactions energy: -242.963 where: short stacking energy: -119.026 Base-Backbone interact. energy: 0.664 local terms energy: -113.281884 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -31.294 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -341.575232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313726 (E_RNA) where: Base-Base interactions energy: -226.965 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.406 local terms energy: -114.942572 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -331.575275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.575275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.717494 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.105 local terms energy: -107.969178 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -25.395 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -318.110042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.110042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.425706 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.185 local terms energy: -102.227828 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -29.298 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -323.496826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.496826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.771637 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -102.426 Base-Backbone interact. energy: -1.092 local terms energy: -106.300932 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -30.135 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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -402.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739317 (E_RNA) where: Base-Base interactions energy: -270.177 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.008 local terms energy: -132.553709 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -376.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024253 (E_RNA) where: Base-Base interactions energy: -243.328 where: short stacking energy: -116.145 Base-Backbone interact. energy: -0.099 local terms energy: -133.597390 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.930 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: 263 Temperature: 1.000000 Total energy: -383.016411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.016411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.096155 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -126.268 Base-Backbone interact. energy: -0.601 local terms energy: -125.299211 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.118 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -368.131174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.267186 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.241 local terms energy: -123.178347 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -36.747 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -342.877215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.877215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095781 (E_RNA) where: Base-Base interactions energy: -230.265 where: short stacking energy: -117.193 Base-Backbone interact. energy: 0.773 local terms energy: -113.603173 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -30.515 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: 263 Temperature: 1.150000 Total energy: -358.471373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.471373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.606258 (E_RNA) where: Base-Base interactions energy: -234.124 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.291 local terms energy: -124.190575 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -334.864358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.864358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.411293 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.773 local terms energy: -113.406786 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -337.520363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.520363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.896853 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.779 local terms energy: -102.303058 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -33.171 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -313.971167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.514909 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -104.021 Base-Backbone interact. energy: 1.642 local terms energy: -103.638446 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -30.957 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: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -318.667770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.667770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897028 (E_RNA) where: Base-Base interactions energy: -209.919 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.012 local terms energy: -108.965446 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -31.598 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -398.201115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.201115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.470898 (E_RNA) where: Base-Base interactions energy: -265.618 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.167 local terms energy: -132.685645 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -35.964 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -386.506076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.053787 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.004 local terms energy: -130.262702 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.564 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -375.181283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.181283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.347846 (E_RNA) where: Base-Base interactions energy: -248.536 where: short stacking energy: -129.299 Base-Backbone interact. energy: -1.609 local terms energy: -125.202180 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.180 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -367.217772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.217772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887735 (E_RNA) where: Base-Base interactions energy: -240.900 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.914 local terms energy: -126.073298 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -347.833459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.833459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.012417 (E_RNA) where: Base-Base interactions energy: -225.768 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.446 local terms energy: -121.798069 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.684 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -343.189853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527104 (E_RNA) where: Base-Base interactions energy: -232.908 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.169 local terms energy: -110.449384 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -30.861 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -334.475850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.582282 (E_RNA) where: Base-Base interactions energy: -226.983 where: short stacking energy: -111.956 Base-Backbone interact. energy: -0.132 local terms energy: -107.467825 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -31.375 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -340.171631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.171631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.306466 (E_RNA) where: Base-Base interactions energy: -218.522 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.161 local terms energy: -121.623210 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -35.031 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -329.888603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896169 (E_RNA) where: Base-Base interactions energy: -219.926 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.390 local terms energy: -109.579676 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -33.908 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -307.988318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.988318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027731 (E_RNA) where: Base-Base interactions energy: -196.357 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.458 local terms energy: -111.212316 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -29.892 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -403.758213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.892209 (E_RNA) where: Base-Base interactions energy: -263.078 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.030 local terms energy: -140.784754 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -384.868306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.868306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.991618 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -131.012 Base-Backbone interact. energy: -2.559 local terms energy: -130.102714 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -37.164 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -380.865723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.865723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.982975 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.098 local terms energy: -125.762621 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.087 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -362.726108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.846557 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.122 local terms energy: -114.869814 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -33.101 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -338.366955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.366955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.605570 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -103.090 Base-Backbone interact. energy: -0.047 local terms energy: -118.378740 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -29.095 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -345.450012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.450012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.607184 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.320 local terms energy: -122.527436 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -31.331 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -361.821523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.821523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021142 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.970 local terms energy: -129.428825 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -34.284 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: 265 Temperature: 1.250000 Total energy: -310.373518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.373518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.990311 (E_RNA) where: Base-Base interactions energy: -202.121 where: short stacking energy: -97.286 Base-Backbone interact. energy: 0.690 local terms energy: -109.559554 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -29.885 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -315.136243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.136243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.477580 (E_RNA) where: Base-Base interactions energy: -210.718 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.102 local terms energy: -104.658010 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -29.317 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -317.681901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.681901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.324570 (E_RNA) where: Base-Base interactions energy: -210.355 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.022 local terms energy: -107.947606 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -30.259 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -402.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.403668 (E_RNA) where: Base-Base interactions energy: -271.364 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.067 local terms energy: -130.972829 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.485 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -387.736065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.736065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.852180 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -125.403 Base-Backbone interact. energy: 0.190 local terms energy: -130.694679 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.755 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: 266 Temperature: 1.000000 Total energy: -363.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.407018 (E_RNA) where: Base-Base interactions energy: -244.174 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.754 local terms energy: -118.479176 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.575 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -379.983919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.983919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.131709 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.047 local terms energy: -133.032872 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.835 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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -339.374115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.374115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.374115 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.610 local terms energy: -115.565491 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -28.180 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: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -370.103986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.103986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.543876 (E_RNA) where: Base-Base interactions energy: -244.476 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.931 local terms energy: -126.998649 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -334.074484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.074484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.250778 (E_RNA) where: Base-Base interactions energy: -217.510 where: short stacking energy: -99.350 Base-Backbone interact. energy: -1.210 local terms energy: -115.530259 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -319.614057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.614057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.998836 (E_RNA) where: Base-Base interactions energy: -212.174 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.031 local terms energy: -107.793966 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -27.282 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -321.642562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.874476 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.112 local terms energy: -106.930114 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -29.072 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -310.512218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.681823 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -94.708 Base-Backbone interact. energy: 0.353 local terms energy: -106.968213 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -27.917 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -400.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.132684 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.010 local terms energy: -138.676645 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -41.585 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: 267 Temperature: 0.950000 Total energy: -381.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.012633 (E_RNA) where: Base-Base interactions energy: -265.069 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.371 local terms energy: -116.572831 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.398 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -372.779832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.779832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.876536 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.031 local terms energy: -128.795809 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.713 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -380.685880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827336 (E_RNA) where: Base-Base interactions energy: -253.650 where: short stacking energy: -135.032 Base-Backbone interact. energy: -1.641 local terms energy: -125.536470 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -352.154153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.197655 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.427 local terms energy: -118.887539 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -32.202 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -353.313423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.714414 (E_RNA) where: Base-Base interactions energy: -227.190 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.203 local terms energy: -126.321504 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -33.713 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -330.393750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.393750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.540342 (E_RNA) where: Base-Base interactions energy: -214.655 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.198 local terms energy: -115.687364 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -29.743 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: 267 Temperature: 1.250000 Total energy: -333.426254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.657636 (E_RNA) where: Base-Base interactions energy: -233.944 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.036 local terms energy: -99.677521 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -32.034 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -313.544111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.544111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.726184 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.658 local terms energy: -100.926841 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -23.988 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -293.012560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.012560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910944 (E_RNA) where: Base-Base interactions energy: -190.668 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.341 local terms energy: -102.901805 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -393.307849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.307849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422206 (E_RNA) where: Base-Base interactions energy: -262.916 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.403 local terms energy: -130.103802 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -381.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.035404 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -124.589 Base-Backbone interact. energy: -1.487 local terms energy: -128.626732 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.171 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -370.553757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.553757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627427 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -128.561 Base-Backbone interact. energy: -2.658 local terms energy: -120.461246 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -36.593 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -348.315268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.315268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709022 (E_RNA) where: Base-Base interactions energy: -227.206 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.008 local terms energy: -121.494514 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -34.098 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -350.989171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.989171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.378134 (E_RNA) where: Base-Base interactions energy: -227.476 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.092 local terms energy: -123.809767 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -34.716 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -350.004714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.004714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.015260 (E_RNA) where: Base-Base interactions energy: -235.576 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.375 local terms energy: -114.064061 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -32.480 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -326.677012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.677012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.331504 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -101.093 Base-Backbone interact. energy: -0.234 local terms energy: -120.040850 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -324.789152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.789152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.209567 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -118.244 Base-Backbone interact. energy: 0.958 local terms energy: -101.537672 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -315.410508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.410508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.625316 (E_RNA) where: Base-Base interactions energy: -203.307 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.171 local terms energy: -112.146741 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -29.065 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -296.114194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.459835 (E_RNA) where: Base-Base interactions energy: -199.465 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.738 local terms energy: -96.257536 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -26.248 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -400.428887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.428887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.454881 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.406 local terms energy: -137.325165 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -42.075 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -400.739983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.739983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.857588 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -136.268 Base-Backbone interact. energy: -0.242 local terms energy: -131.959423 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -40.339 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -382.718160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.934175 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -131.175 Base-Backbone interact. energy: 0.299 local terms energy: -125.185158 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -374.830754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.106138 (E_RNA) where: Base-Base interactions energy: -252.460 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.118 local terms energy: -122.527807 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -353.132238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.132238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.190765 (E_RNA) where: Base-Base interactions energy: -230.758 where: short stacking energy: -110.746 Base-Backbone interact. energy: 0.500 local terms energy: -122.932663 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -29.212 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -341.153399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.153399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364725 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.200 local terms energy: -119.917701 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -29.544 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: 269 Temperature: 1.200000 Total energy: -343.407133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.599387 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -111.491 Base-Backbone interact. energy: -1.612 local terms energy: -113.237121 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -324.105745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.464014 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.372 local terms energy: -107.087778 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.023 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: 269 Temperature: 1.300000 Total energy: -302.719373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.719373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.071880 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -92.706 Base-Backbone interact. energy: 0.699 local terms energy: -98.483024 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -26.411 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -289.688913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.688913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.520971 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -91.526 Base-Backbone interact. energy: -0.154 local terms energy: -98.399400 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -398.544887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.544887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635812 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.037 local terms energy: -131.861019 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -41.197 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -388.822077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.822077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.097906 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.253 local terms energy: -129.933165 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -381.610379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.610379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.775180 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.335 local terms energy: -125.113467 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -363.624969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.624969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.689141 (E_RNA) where: Base-Base interactions energy: -242.362 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.054 local terms energy: -121.272737 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -33.830 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -352.088953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.088953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.303803 (E_RNA) where: Base-Base interactions energy: -230.139 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.859 local terms energy: -121.305887 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -38.412 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -346.506553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.506553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.378058 (E_RNA) where: Base-Base interactions energy: -226.344 where: short stacking energy: -109.299 Base-Backbone interact. energy: 0.411 local terms energy: -121.445458 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -337.959706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.396406 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.067 local terms energy: -119.755177 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -331.609588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.609588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.714627 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.163 local terms energy: -105.413030 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -25.768 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: 270 Temperature: 1.300000 Total energy: -308.462077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.267492 (E_RNA) where: Base-Base interactions energy: -204.657 where: short stacking energy: -98.112 Base-Backbone interact. energy: -0.331 local terms energy: -104.279434 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -297.233113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.326636 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.890 local terms energy: -102.156811 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -24.593 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.564996 (E_RNA) where: Base-Base interactions energy: -255.570 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.388 local terms energy: -138.606291 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -40.497 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: 271 Temperature: 0.950000 Total energy: -393.828860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962570 (E_RNA) where: Base-Base interactions energy: -254.542 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.134 local terms energy: -139.285971 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.897 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: 271 Temperature: 1.000000 Total energy: -366.696722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.696722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943980 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -113.951 Base-Backbone interact. energy: -2.970 local terms energy: -128.295112 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -376.354466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468405 (E_RNA) where: Base-Base interactions energy: -249.107 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.003 local terms energy: -127.358618 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.656 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -356.222928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.222928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.307865 (E_RNA) where: Base-Base interactions energy: -240.517 where: short stacking energy: -119.803 Base-Backbone interact. energy: 0.328 local terms energy: -116.118783 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -28.750 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: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -360.039297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.039297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106540 (E_RNA) where: Base-Base interactions energy: -231.688 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.009 local terms energy: -128.409712 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -31.491 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: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -337.704328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836718 (E_RNA) where: Base-Base interactions energy: -222.229 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.737 local terms energy: -114.871090 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -36.889 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -320.009882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.009882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.187943 (E_RNA) where: Base-Base interactions energy: -207.118 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.262 local terms energy: -112.807785 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -29.165 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -320.287859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.287859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.374065 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.684 local terms energy: -103.977139 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -26.213 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -301.192487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.385299 (E_RNA) where: Base-Base interactions energy: -207.968 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.082 local terms energy: -93.336017 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -21.606 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -399.496352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.591800 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.159 local terms energy: -134.939996 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -39.823 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: 272 Temperature: 0.950000 Total energy: -393.571332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.571332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636092 (E_RNA) where: Base-Base interactions energy: -266.638 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.694 local terms energy: -126.303444 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -40.211 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -379.531475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830019 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.024 local terms energy: -125.668667 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -371.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.167182 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -128.520 Base-Backbone interact. energy: 1.714 local terms energy: -123.563987 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -36.938 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -357.179660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.564635 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.812 local terms energy: -115.956076 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -340.562858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687396 (E_RNA) where: Base-Base interactions energy: -221.765 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.457 local terms energy: -118.465860 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -31.656 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -334.887218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255730 (E_RNA) where: Base-Base interactions energy: -210.937 where: short stacking energy: -104.672 Base-Backbone interact. energy: -1.049 local terms energy: -123.269707 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -334.907683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.907683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.056501 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.827 local terms energy: -108.464573 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -36.105 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -325.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.470210 (E_RNA) where: Base-Base interactions energy: -217.915 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.008 local terms energy: -107.547183 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -29.544 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -312.370233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.370233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.867544 (E_RNA) where: Base-Base interactions energy: -206.519 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.970 local terms energy: -105.379074 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.719 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -398.928792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.928792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.953859 (E_RNA) where: Base-Base interactions energy: -261.573 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.071 local terms energy: -137.309014 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.959 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -394.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.590874 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.295 local terms energy: -132.634050 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -378.889498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.889498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.140233 (E_RNA) where: Base-Base interactions energy: -250.268 where: short stacking energy: -131.260 Base-Backbone interact. energy: 0.244 local terms energy: -129.116350 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.715 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -364.328021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.328021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.519480 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.003 local terms energy: -112.495349 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -31.473 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -336.845267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.845267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.911833 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -101.777 Base-Backbone interact. energy: 0.385 local terms energy: -107.300557 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -25.701 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -355.913531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.253936 (E_RNA) where: Base-Base interactions energy: -240.384 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.095 local terms energy: -115.774636 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -34.877 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -342.496113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.496113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.263545 (E_RNA) where: Base-Base interactions energy: -227.683 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.989 local terms energy: -114.591957 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -36.041 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -328.714583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.714583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.782844 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.052 local terms energy: -103.637001 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -29.101 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -314.609689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.609689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.922860 (E_RNA) where: Base-Base interactions energy: -214.157 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.228 local terms energy: -100.537141 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -23.825 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -323.888674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.888674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.040570 (E_RNA) where: Base-Base interactions energy: -221.337 where: short stacking energy: -104.880 Base-Backbone interact. energy: 2.347 local terms energy: -105.050129 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -22.826 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: 274 Temperature: 0.900000 Total energy: -398.744106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.744106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.839598 (E_RNA) where: Base-Base interactions energy: -256.352 where: short stacking energy: -131.612 Base-Backbone interact. energy: -1.005 local terms energy: -141.482657 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -42.750 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -387.298423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.734144 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -128.235 Base-Backbone interact. energy: 0.948 local terms energy: -140.014229 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -38.378 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -377.290653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.462044 (E_RNA) where: Base-Base interactions energy: -258.814 where: short stacking energy: -125.977 Base-Backbone interact. energy: -0.315 local terms energy: -118.333816 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.817 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -382.052752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.052752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.060609 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.135 local terms energy: -120.282400 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -38.621 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -338.680873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.680873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.748573 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.129 local terms energy: -112.226160 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -30.499 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -360.995648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.995648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159367 (E_RNA) where: Base-Base interactions energy: -241.514 where: short stacking energy: -123.749 Base-Backbone interact. energy: -0.823 local terms energy: -118.822660 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -39.975 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -336.302440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.302440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.472568 (E_RNA) where: Base-Base interactions energy: -214.965 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.081 local terms energy: -121.427175 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -27.865 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -320.027038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.027038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.341215 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.338 local terms energy: -101.641592 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -30.164 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -314.847801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.847801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.013755 (E_RNA) where: Base-Base interactions energy: -210.376 where: short stacking energy: -99.074 Base-Backbone interact. energy: -0.462 local terms energy: -104.175923 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -28.258 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -300.117289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.361885 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.211 local terms energy: -99.589411 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -24.396 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -409.639629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.639629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.819907 (E_RNA) where: Base-Base interactions energy: -270.899 where: short stacking energy: -134.100 Base-Backbone interact. energy: -0.539 local terms energy: -138.382103 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.445 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -400.290808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321597 (E_RNA) where: Base-Base interactions energy: -268.643 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.029 local terms energy: -131.650224 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.999 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -375.793619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.793619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.047551 (E_RNA) where: Base-Base interactions energy: -250.960 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.644 local terms energy: -124.443626 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -31.982 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -381.632237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.632237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.722380 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -122.612 Base-Backbone interact. energy: 2.183 local terms energy: -132.714704 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.526 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -354.354194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.354194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.551638 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.120 local terms energy: -121.795814 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -33.285 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -374.229296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.229296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.663594 (E_RNA) where: Base-Base interactions energy: -248.395 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.303 local terms energy: -125.965239 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -37.486 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -325.076592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637909 (E_RNA) where: Base-Base interactions energy: -223.127 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.417 local terms energy: -102.094441 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -323.429762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.566724 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.081 local terms energy: -110.654548 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -26.325 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -319.855969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.855969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.814039 (E_RNA) where: Base-Base interactions energy: -209.106 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.161 local terms energy: -111.547911 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -304.497910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.497910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.152234 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.118 local terms energy: -97.118178 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -395.039616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.039616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.094250 (E_RNA) where: Base-Base interactions energy: -256.722 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.244 local terms energy: -138.128734 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -38.597 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: 276 Temperature: 0.950000 Total energy: -399.006768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.096970 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -133.384 Base-Backbone interact. energy: 1.381 local terms energy: -135.104100 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -41.583 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -381.437874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.437874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.599209 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.712 local terms energy: -129.540057 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -382.843932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898478 (E_RNA) where: Base-Base interactions energy: -257.450 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.132 local terms energy: -125.317404 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.295 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -365.358421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.358421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.678037 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.759 local terms energy: -117.730906 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -31.579 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -332.955162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249674 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.205 local terms energy: -108.408493 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -28.409 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -334.539444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.269846 (E_RNA) where: Base-Base interactions energy: -221.736 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.556 local terms energy: -112.978583 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -330.681864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.681864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176940 (E_RNA) where: Base-Base interactions energy: -218.176 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.878 local terms energy: -112.122955 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -314.329652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.329652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.928866 (E_RNA) where: Base-Base interactions energy: -212.223 where: short stacking energy: -94.296 Base-Backbone interact. energy: 0.723 local terms energy: -103.428281 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -27.789 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -302.423621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.423621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.198540 (E_RNA) where: Base-Base interactions energy: -198.964 where: short stacking energy: -93.710 Base-Backbone interact. energy: 0.028 local terms energy: -104.262936 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -25.439 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -398.428671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.428671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.437403 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.163 local terms energy: -133.545846 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.315 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -381.005485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.347801 (E_RNA) where: Base-Base interactions energy: -248.460 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.086 local terms energy: -132.801933 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -37.765 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -367.019896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.019896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.230431 (E_RNA) where: Base-Base interactions energy: -246.813 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.043 local terms energy: -120.373931 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -34.096 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -357.915699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.750535 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -114.302 Base-Backbone interact. energy: -1.300 local terms energy: -121.839780 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -37.828 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: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -350.562600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.954285 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -104.844 Base-Backbone interact. energy: -1.765 local terms energy: -121.101283 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -333.801472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.801472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.233817 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -113.389 Base-Backbone interact. energy: 0.725 local terms energy: -117.866702 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -36.566 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -324.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.663398 (E_RNA) where: Base-Base interactions energy: -216.661 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.620 local terms energy: -107.382625 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -28.100 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -324.430620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.430620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.068918 (E_RNA) where: Base-Base interactions energy: -207.482 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.597 local terms energy: -116.990760 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -24.738 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -328.432788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.432788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.717075 (E_RNA) where: Base-Base interactions energy: -214.265 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.876 local terms energy: -113.576290 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -28.099 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -310.595096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.595096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.721824 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.065 local terms energy: -94.949460 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -23.451 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -390.150292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.150292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.335256 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -120.242 Base-Backbone interact. energy: 0.484 local terms energy: -133.975657 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -34.691 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -387.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.655898 (E_RNA) where: Base-Base interactions energy: -249.453 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.178 local terms energy: -138.025417 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -37.031 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -379.888358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.888358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.413025 (E_RNA) where: Base-Base interactions energy: -246.134 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.165 local terms energy: -134.114587 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.514 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -373.173339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.173339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247146 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -125.377 Base-Backbone interact. energy: -1.047 local terms energy: -121.651383 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -36.863 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -356.385993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.385993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.735184 (E_RNA) where: Base-Base interactions energy: -233.596 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.052 local terms energy: -123.087067 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -358.286480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.575673 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -123.298 Base-Backbone interact. energy: -0.326 local terms energy: -117.419099 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.979 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -322.231919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.231919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.671212 (E_RNA) where: Base-Base interactions energy: -215.340 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.126 local terms energy: -107.205679 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -29.197 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -322.508056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.508056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.712408 (E_RNA) where: Base-Base interactions energy: -211.241 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.173 local terms energy: -111.298978 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -320.918211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646362 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.692 local terms energy: -108.939210 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -311.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.559268 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -92.169 Base-Backbone interact. energy: 0.132 local terms energy: -100.869408 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -23.770 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -396.880343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.880343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.918853 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.761 local terms energy: -141.804889 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -36.605 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -387.615272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.615272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.749784 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.056 local terms energy: -132.700634 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -378.033715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.202523 (E_RNA) where: Base-Base interactions energy: -254.148 where: short stacking energy: -121.876 Base-Backbone interact. energy: -1.416 local terms energy: -122.638805 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -368.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.027353 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.256 local terms energy: -112.257603 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -38.225 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: 279 Temperature: 1.100000 Total energy: -362.577719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.822681 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.746 local terms energy: -125.169103 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -36.419 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -344.625603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.625603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847888 (E_RNA) where: Base-Base interactions energy: -225.717 where: short stacking energy: -110.494 Base-Backbone interact. energy: 0.797 local terms energy: -119.928050 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -31.472 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -330.753733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.753733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849014 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -107.429 Base-Backbone interact. energy: 0.641 local terms energy: -101.418071 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -27.590 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -316.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.229538 (E_RNA) where: Base-Base interactions energy: -202.614 where: short stacking energy: -98.329 Base-Backbone interact. energy: -1.329 local terms energy: -113.286733 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -28.584 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -328.925601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.925601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.884922 (E_RNA) where: Base-Base interactions energy: -211.424 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.924 local terms energy: -117.536818 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -305.768089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.768089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.261595 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.226 local terms energy: -99.274422 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -28.862 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -395.650330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.650330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.685751 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.684 local terms energy: -134.037298 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.580 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -387.065389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.065389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157894 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -126.861 Base-Backbone interact. energy: -1.234 local terms energy: -126.232877 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -36.284 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -352.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389782 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -117.042 Base-Backbone interact. energy: -0.299 local terms energy: -111.204621 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.600 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -364.756433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.756433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.825170 (E_RNA) where: Base-Base interactions energy: -242.093 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.022 local terms energy: -122.710090 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -35.797 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -363.164193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.164193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.299232 (E_RNA) where: Base-Base interactions energy: -236.688 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.923 local terms energy: -125.687862 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -32.493 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -354.892785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.892785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.279061 (E_RNA) where: Base-Base interactions energy: -237.550 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.482 local terms energy: -117.246856 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -30.260 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -335.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141673 (E_RNA) where: Base-Base interactions energy: -231.526 where: short stacking energy: -121.555 Base-Backbone interact. energy: 1.192 local terms energy: -105.807652 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -34.472 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: 280 Temperature: 1.250000 Total energy: -317.012601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.012601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.272917 (E_RNA) where: Base-Base interactions energy: -214.968 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.359 local terms energy: -101.946104 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -24.593 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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -325.370136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.370136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289576 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -102.569 Base-Backbone interact. energy: 2.827 local terms energy: -107.560442 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -299.252817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.616232 (E_RNA) where: Base-Base interactions energy: -203.698 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.057 local terms energy: -95.861209 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -29.677 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -395.409100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.409100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.787926 (E_RNA) where: Base-Base interactions energy: -256.759 where: short stacking energy: -130.740 Base-Backbone interact. energy: -0.431 local terms energy: -138.598270 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -371.944231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.944231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.091709 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.651 local terms energy: -123.671720 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -32.460 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -386.547358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599148 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.018 local terms energy: -133.313604 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -37.742 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -374.509791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.509791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570222 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.018 local terms energy: -125.390064 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.286 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -363.192314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.276318 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -123.118 Base-Backbone interact. energy: 0.665 local terms energy: -115.433922 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -32.501 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -339.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.433956 (E_RNA) where: Base-Base interactions energy: -225.160 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.002 local terms energy: -115.272084 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -328.824141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.824141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.049262 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.442 local terms energy: -106.985620 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -30.642 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -335.741024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.216721 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.129 local terms energy: -111.277614 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.799 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -312.307709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.544646 (E_RNA) where: Base-Base interactions energy: -202.156 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.096 local terms energy: -110.291993 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -28.715 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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -320.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104382 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.293 local terms energy: -96.666624 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -25.198 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -398.383445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.383445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409815 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.505 local terms energy: -136.516088 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -38.581 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -373.899347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.899347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.118289 (E_RNA) where: Base-Base interactions energy: -241.326 where: short stacking energy: -124.985 Base-Backbone interact. energy: 0.872 local terms energy: -133.664979 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -36.615 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -388.894087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.253630 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.448 local terms energy: -127.494119 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -371.296655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.296655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.993175 (E_RNA) where: Base-Base interactions energy: -246.046 where: short stacking energy: -121.476 Base-Backbone interact. energy: 1.240 local terms energy: -127.186845 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -34.626 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -367.925952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.925952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.075534 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.394 local terms energy: -128.528399 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -36.054 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: 282 Temperature: 1.150000 Total energy: -329.469382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.567340 (E_RNA) where: Base-Base interactions energy: -216.250 where: short stacking energy: -100.304 Base-Backbone interact. energy: -0.505 local terms energy: -112.812348 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -29.932 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -327.415606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.415606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.545711 (E_RNA) where: Base-Base interactions energy: -218.530 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.094 local terms energy: -108.921513 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -29.273 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -314.530301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.530301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.596121 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.615 local terms energy: -104.208017 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -25.052 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -311.572729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.572729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.654598 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -105.402 Base-Backbone interact. energy: 0.422 local terms energy: -94.973547 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -25.301 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -309.051639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.051639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.189922 (E_RNA) where: Base-Base interactions energy: -216.383 where: short stacking energy: -103.960 Base-Backbone interact. energy: 1.410 local terms energy: -95.216263 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -22.947 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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -402.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467588 (E_RNA) where: Base-Base interactions energy: -261.850 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.322 local terms energy: -140.295720 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -41.937 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: 283 Temperature: 0.950000 Total energy: -389.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976279 (E_RNA) where: Base-Base interactions energy: -262.034 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.257 local terms energy: -127.684868 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -36.912 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -364.906207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.906207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923845 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.004 local terms energy: -126.672055 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -33.744 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: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -372.287028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.287028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.483502 (E_RNA) where: Base-Base interactions energy: -247.124 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.925 local terms energy: -124.434726 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -34.440 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: 283 Temperature: 1.100000 Total energy: -349.559916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.559916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.637967 (E_RNA) where: Base-Base interactions energy: -229.794 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.139 local terms energy: -119.704449 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -31.501 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -333.991691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.416374 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -110.002 Base-Backbone interact. energy: -0.260 local terms energy: -109.668358 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -30.956 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -332.527501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.527501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.909632 (E_RNA) where: Base-Base interactions energy: -216.242 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.299 local terms energy: -116.369050 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -28.042 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -315.615652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.615652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.723268 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.329 local terms energy: -111.450212 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -25.379 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: 283 Temperature: 1.300000 Total energy: -323.608104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.608104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.254073 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -104.631 Base-Backbone interact. energy: -0.080 local terms energy: -100.193240 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -33.022 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -306.112876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.112876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.141836 (E_RNA) where: Base-Base interactions energy: -204.056 where: short stacking energy: -85.608 Base-Backbone interact. energy: 2.629 local terms energy: -105.714988 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -390.320183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610213 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -126.931 Base-Backbone interact. energy: -2.890 local terms energy: -133.316980 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.327 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -389.234488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.234488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.352651 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.286 local terms energy: -125.677140 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.947 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -380.645340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.697607 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.037 local terms energy: -131.652168 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -33.343 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -371.390737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.390737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.581558 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.007 local terms energy: -135.118205 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -40.811 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -346.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.404826 (E_RNA) where: Base-Base interactions energy: -234.299 where: short stacking energy: -113.051 Base-Backbone interact. energy: -1.107 local terms energy: -111.998596 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -343.418194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.418194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.612088 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.020 local terms energy: -118.378010 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -32.281 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -339.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.183021 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -113.404 Base-Backbone interact. energy: 0.349 local terms energy: -112.358779 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -34.346 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -323.334471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.334471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474281 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.600 local terms energy: -101.319456 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -27.176 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -315.047061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.047061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.047769 (E_RNA) where: Base-Base interactions energy: -202.297 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.041 local terms energy: -112.710446 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -28.277 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -305.058166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.058166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.100986 (E_RNA) where: Base-Base interactions energy: -207.131 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.289 local terms energy: -97.680466 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -24.886 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -399.356319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.356319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.394557 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.375 local terms energy: -136.292189 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.173 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -389.839428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.839428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.973631 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.592 local terms energy: -130.606845 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -39.102 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: 285 Temperature: 1.000000 Total energy: -381.987881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.987881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736127 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -126.065 Base-Backbone interact. energy: -1.076 local terms energy: -133.773115 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -380.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.652245 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.254 local terms energy: -127.173754 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -352.537281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.537281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.599850 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.029 local terms energy: -119.421942 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -36.051 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -351.181497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206873 (E_RNA) where: Base-Base interactions energy: -231.574 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.007 local terms energy: -119.626498 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -32.781 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -344.003741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.003741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.054143 (E_RNA) where: Base-Base interactions energy: -226.395 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.020 local terms energy: -117.638882 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -27.242 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -326.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.630916 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.045 local terms energy: -122.556555 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -32.261 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -326.178162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.178162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838521 (E_RNA) where: Base-Base interactions energy: -221.894 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.258 local terms energy: -104.686554 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -30.230 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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -310.548878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.548878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.766039 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.828 local terms energy: -89.278265 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -27.045 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -395.032409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.032409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172119 (E_RNA) where: Base-Base interactions energy: -259.969 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.010 local terms energy: -135.193017 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -37.026 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: 286 Temperature: 0.950000 Total energy: -390.998476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127498 (E_RNA) where: Base-Base interactions energy: -262.450 where: short stacking energy: -129.074 Base-Backbone interact. energy: -2.610 local terms energy: -126.068037 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -39.818 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: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -375.066743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144299 (E_RNA) where: Base-Base interactions energy: -244.775 where: short stacking energy: -127.328 Base-Backbone interact. energy: 0.044 local terms energy: -130.413839 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.563 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -356.428476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.702954 (E_RNA) where: Base-Base interactions energy: -241.995 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.021 local terms energy: -114.687619 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -35.801 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -374.703300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.703300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.736333 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -123.634 Base-Backbone interact. energy: -0.013 local terms energy: -121.374840 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -36.664 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -349.450648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.450648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.560866 (E_RNA) where: Base-Base interactions energy: -228.438 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.759 local terms energy: -120.363974 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -35.403 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -332.045357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.045357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.315771 (E_RNA) where: Base-Base interactions energy: -224.388 where: short stacking energy: -115.062 Base-Backbone interact. energy: -1.024 local terms energy: -106.903560 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -27.777 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -338.068336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.399751 (E_RNA) where: Base-Base interactions energy: -216.731 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.070 local terms energy: -121.599347 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -30.814 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: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -331.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.546210 (E_RNA) where: Base-Base interactions energy: -215.059 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.351 local terms energy: -116.136537 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.098 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -310.004989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.004989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.501845 (E_RNA) where: Base-Base interactions energy: -204.405 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.504 local terms energy: -105.593153 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -29.127 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -390.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163226 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.126 local terms energy: -133.238166 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.667 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -392.215812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.215812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.394476 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -130.809 Base-Backbone interact. energy: -2.320 local terms energy: -128.703524 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -372.175892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233203 (E_RNA) where: Base-Base interactions energy: -245.686 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.251 local terms energy: -126.296832 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -35.241 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -376.320514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.320514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.638985 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.194 local terms energy: -124.255533 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -345.969923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.969923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432796 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.543 local terms energy: -114.503607 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -29.594 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -349.511556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.511556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820464 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.069 local terms energy: -119.778114 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -34.027 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -354.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.304090 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -113.351 Base-Backbone interact. energy: 0.036 local terms energy: -125.884572 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -38.443 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -323.212877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.466325 (E_RNA) where: Base-Base interactions energy: -216.891 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.862 local terms energy: -105.712686 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -31.732 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -314.175792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.175792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.443215 (E_RNA) where: Base-Base interactions energy: -207.410 where: short stacking energy: -86.488 Base-Backbone interact. energy: -0.026 local terms energy: -107.008060 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -27.960 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -305.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.639199 (E_RNA) where: Base-Base interactions energy: -198.439 where: short stacking energy: -95.663 Base-Backbone interact. energy: -0.732 local terms energy: -107.467748 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -393.140639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.140639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.280415 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.005 local terms energy: -135.640547 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.825 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: 288 Temperature: 0.950000 Total energy: -387.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.287822 (E_RNA) where: Base-Base interactions energy: -259.274 where: short stacking energy: -126.289 Base-Backbone interact. energy: -2.161 local terms energy: -125.853526 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -371.420049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.420049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.567247 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -122.263 Base-Backbone interact. energy: 0.463 local terms energy: -120.422323 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -31.980 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: 288 Temperature: 1.050000 Total energy: -372.092814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.092814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.346372 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -126.745 Base-Backbone interact. energy: 0.189 local terms energy: -126.064526 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.018 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -356.566437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.566437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138937 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.619 local terms energy: -122.184596 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -348.637185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.637185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.957606 (E_RNA) where: Base-Base interactions energy: -227.378 where: short stacking energy: -115.216 Base-Backbone interact. energy: 1.630 local terms energy: -123.209506 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -33.945 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -347.932371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.932371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.011383 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.318 local terms energy: -123.565363 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -37.908 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -314.080351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.080351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.414283 (E_RNA) where: Base-Base interactions energy: -207.458 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.675 local terms energy: -106.281135 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -29.537 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -314.340067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.340067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.793381 (E_RNA) where: Base-Base interactions energy: -208.994 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.104 local terms energy: -105.694977 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -30.425 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -299.764371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.764371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.085912 (E_RNA) where: Base-Base interactions energy: -191.013 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.254 local terms energy: -108.818905 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -26.323 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -386.317794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.395908 (E_RNA) where: Base-Base interactions energy: -268.078 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.011 local terms energy: -118.306525 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -34.848 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -392.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.352031 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -128.536 Base-Backbone interact. energy: -3.172 local terms energy: -136.924400 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.329 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -380.586503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.586503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.670237 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.285 local terms energy: -123.276081 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -36.946 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -370.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.729657 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.021 local terms energy: -127.838334 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -35.310 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -376.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.994848 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -130.565 Base-Backbone interact. energy: -1.106 local terms energy: -123.416388 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -37.846 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -338.764888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.764888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.990939 (E_RNA) where: Base-Base interactions energy: -226.609 where: short stacking energy: -110.262 Base-Backbone interact. energy: -0.286 local terms energy: -112.095190 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -26.352 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -355.087002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.087002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.192942 (E_RNA) where: Base-Base interactions energy: -240.260 where: short stacking energy: -117.625 Base-Backbone interact. energy: -0.759 local terms energy: -114.173619 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.664 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -318.649104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.649104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963026 (E_RNA) where: Base-Base interactions energy: -211.684 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.139 local terms energy: -107.139595 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -24.902 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -334.325158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.325158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.068853 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.175 local terms energy: -121.835074 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -295.234457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.874253 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -85.944 Base-Backbone interact. energy: 0.371 local terms energy: -100.292363 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -393.520414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.520414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.816093 (E_RNA) where: Base-Base interactions energy: -256.367 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.180 local terms energy: -137.269004 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.271 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -392.037462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.179787 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -134.244 Base-Backbone interact. energy: 0.326 local terms energy: -126.315203 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.155 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: 290 Temperature: 1.000000 Total energy: -374.692407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.692407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.103302 (E_RNA) where: Base-Base interactions energy: -243.314 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.052 local terms energy: -131.737031 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -33.922 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -362.387223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.475535 (E_RNA) where: Base-Base interactions energy: -241.978 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.236 local terms energy: -120.260573 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -34.293 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -357.531946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.531946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.886661 (E_RNA) where: Base-Base interactions energy: -247.013 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.503 local terms energy: -110.370074 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -328.102232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.102232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.749820 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.297 local terms energy: -113.255894 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -27.857 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: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -337.460900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.673841 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -100.591 Base-Backbone interact. energy: -1.877 local terms energy: -110.207302 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -30.232 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -323.076508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.076508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.428407 (E_RNA) where: Base-Base interactions energy: -211.801 where: short stacking energy: -102.484 Base-Backbone interact. energy: -1.724 local terms energy: -109.904179 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -310.591083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.591083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.974543 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -99.386 Base-Backbone interact. energy: 0.999 local terms energy: -104.451930 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -26.470 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -313.178306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.178306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406376 (E_RNA) where: Base-Base interactions energy: -208.510 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.873 local terms energy: -104.022857 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -20.686 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -397.864605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.864605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.929702 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -132.897 Base-Backbone interact. energy: -2.537 local terms energy: -137.277924 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -375.179937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.179937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256027 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -123.716 Base-Backbone interact. energy: -0.116 local terms energy: -125.098065 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -373.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.458124 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.100 local terms energy: -123.644969 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -37.633 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -356.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.506355 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.989 local terms energy: -118.335854 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -31.832 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -362.976264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.976264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.155354 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.249 local terms energy: -123.031559 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -34.297 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: 291 Temperature: 1.150000 Total energy: -363.008352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.008352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244468 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.193 local terms energy: -115.971804 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -29.212 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -320.540589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.540589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.332215 (E_RNA) where: Base-Base interactions energy: -216.862 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.147 local terms energy: -104.322840 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -326.676030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.954259 (E_RNA) where: Base-Base interactions energy: -220.882 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.618 local terms energy: -105.453913 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -24.127 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -317.445533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.445533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464411 (E_RNA) where: Base-Base interactions energy: -222.658 where: short stacking energy: -100.754 Base-Backbone interact. energy: -0.130 local terms energy: -94.677097 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -27.957 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -293.160815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.160815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.637075 (E_RNA) where: Base-Base interactions energy: -182.011 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.610 local terms energy: -111.016227 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -31.816 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -404.702117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.702117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.778257 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.529 local terms energy: -139.350887 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -40.353 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -386.706456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.706456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.706456 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.137 local terms energy: -130.091302 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -36.435 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -398.899073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.995393 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.007 local terms energy: -138.500935 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -40.304 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: 292 Temperature: 1.050000 Total energy: -372.807008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.807008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.893678 (E_RNA) where: Base-Base interactions energy: -247.576 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.271 local terms energy: -125.046042 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -30.418 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -371.249575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.325916 (E_RNA) where: Base-Base interactions energy: -246.775 where: short stacking energy: -124.072 Base-Backbone interact. energy: -1.510 local terms energy: -123.040965 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.718 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -347.319825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.319825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611597 (E_RNA) where: Base-Base interactions energy: -226.366 where: short stacking energy: -98.055 Base-Backbone interact. energy: -0.027 local terms energy: -121.218838 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -28.201 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -338.756319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.756319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.130540 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.013 local terms energy: -114.923268 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -33.357 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -322.452265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582333 (E_RNA) where: Base-Base interactions energy: -214.542 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.100 local terms energy: -107.940474 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -312.297978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.297978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.407696 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.013 local terms energy: -107.437794 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -22.096 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -297.528480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586581 (E_RNA) where: Base-Base interactions energy: -195.403 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.510 local terms energy: -101.673455 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -22.671 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -398.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.300870 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.007 local terms energy: -129.992024 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -379.486020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.562556 (E_RNA) where: Base-Base interactions energy: -245.145 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.051 local terms energy: -134.366762 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -38.417 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -380.247168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.247168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.633380 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.052 local terms energy: -122.744426 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -35.861 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: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -368.172866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.249159 (E_RNA) where: Base-Base interactions energy: -241.502 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.062 local terms energy: -126.685103 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -35.241 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -355.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.313545 (E_RNA) where: Base-Base interactions energy: -239.710 where: short stacking energy: -120.214 Base-Backbone interact. energy: -0.019 local terms energy: -115.584249 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -339.452128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.452128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.663565 (E_RNA) where: Base-Base interactions energy: -219.954 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.669 local terms energy: -119.041109 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -31.179 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: 293 Temperature: 1.200000 Total energy: -331.318604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.006011 (E_RNA) where: Base-Base interactions energy: -211.341 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.043 local terms energy: -120.622391 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -33.389 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -319.393760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.393760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.929367 (E_RNA) where: Base-Base interactions energy: -219.340 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.005 local terms energy: -100.584799 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -29.585 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -322.607755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.607755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.262869 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -102.230 Base-Backbone interact. energy: 0.560 local terms energy: -109.784650 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -313.161918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.161918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.775416 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -101.174 Base-Backbone interact. energy: -1.278 local terms energy: -102.906000 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -28.052 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -399.202857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.202857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.308275 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.056 local terms energy: -136.667287 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.584 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -391.343429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.343429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.593652 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -124.172 Base-Backbone interact. energy: -0.074 local terms energy: -132.542252 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -40.175 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -376.849055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.849055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.901383 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.805 local terms energy: -125.156615 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -33.350 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: 294 Temperature: 1.050000 Total energy: -373.240251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.240251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365974 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.258 local terms energy: -115.213859 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -34.564 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -366.832080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.832080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.985529 (E_RNA) where: Base-Base interactions energy: -242.323 where: short stacking energy: -111.844 Base-Backbone interact. energy: 0.714 local terms energy: -125.376479 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -32.556 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -343.858580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.858580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056452 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.004 local terms energy: -112.368278 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -29.370 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: 294 Temperature: 1.200000 Total energy: -326.349110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.349110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.472010 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.863 local terms energy: -109.270412 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -22.802 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -324.463569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.463569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.563252 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.143 local terms energy: -102.365909 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -291.070697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.070697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.220815 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.293 local terms energy: -89.543313 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -19.476 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -311.655134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.655134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.976757 (E_RNA) where: Base-Base interactions energy: -211.376 where: short stacking energy: -106.520 Base-Backbone interact. energy: -0.661 local terms energy: -99.940142 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -28.850 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -385.435205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.435205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.544073 (E_RNA) where: Base-Base interactions energy: -250.832 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.001 local terms energy: -134.710944 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.767 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -390.861047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.861047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888896 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.187 local terms energy: -130.484238 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.473 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -376.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.235753 (E_RNA) where: Base-Base interactions energy: -244.826 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.617 local terms energy: -130.791910 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -37.841 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -352.976974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.976974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.254321 (E_RNA) where: Base-Base interactions energy: -228.794 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.748 local terms energy: -123.712447 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -362.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146727 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.296 local terms energy: -130.150151 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -32.901 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -333.299764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.299764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.441221 (E_RNA) where: Base-Base interactions energy: -218.358 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.070 local terms energy: -115.012537 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -27.089 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -348.005500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.005500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.191227 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -114.420 Base-Backbone interact. energy: 0.453 local terms energy: -117.838720 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -30.307 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -329.612409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.612409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.951077 (E_RNA) where: Base-Base interactions energy: -229.698 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.015 local terms energy: -100.238493 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -29.542 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -306.046234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.046234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.335812 (E_RNA) where: Base-Base interactions energy: -203.777 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.671 local terms energy: -101.887984 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -28.702 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -305.709520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.709520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055466 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.075 local terms energy: -102.555626 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -25.875 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -403.934378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.934378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.045520 (E_RNA) where: Base-Base interactions energy: -271.711 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.230 local terms energy: -132.105197 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -37.870 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -378.347497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.785230 (E_RNA) where: Base-Base interactions energy: -252.186 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.952 local terms energy: -125.647633 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -382.850970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.076166 (E_RNA) where: Base-Base interactions energy: -252.457 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.596 local terms energy: -130.022770 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -38.086 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: 296 Temperature: 1.050000 Total energy: -364.800033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.892056 (E_RNA) where: Base-Base interactions energy: -244.766 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.374 local terms energy: -119.752631 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -32.131 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -363.030501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.030501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.092123 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.996 local terms energy: -123.094387 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.413 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -353.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424667 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -111.682 Base-Backbone interact. energy: 0.059 local terms energy: -121.657213 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.653 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -339.910697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.910697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.092070 (E_RNA) where: Base-Base interactions energy: -236.227 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.067 local terms energy: -103.798619 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -31.778 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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -318.729010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.729010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.148991 (E_RNA) where: Base-Base interactions energy: -210.095 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.005 local terms energy: -109.049732 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -307.744865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.744865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.102018 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.255 local terms energy: -104.190577 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -287.291879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224188 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -87.722 Base-Backbone interact. energy: -1.564 local terms energy: -95.139218 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -395.554483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731895 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.036 local terms energy: -132.753540 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.861 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -377.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608506 (E_RNA) where: Base-Base interactions energy: -249.182 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.292 local terms energy: -128.134629 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -379.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.113696 (E_RNA) where: Base-Base interactions energy: -253.635 where: short stacking energy: -133.787 Base-Backbone interact. energy: -0.006 local terms energy: -126.472854 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.363 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -346.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.874214 (E_RNA) where: Base-Base interactions energy: -225.023 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.112 local terms energy: -121.739222 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -30.249 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -354.402042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.402042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.511008 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.079 local terms energy: -118.214655 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -36.516 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -335.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.471518 (E_RNA) where: Base-Base interactions energy: -227.058 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.623 local terms energy: -107.790462 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -27.387 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -345.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.375153 (E_RNA) where: Base-Base interactions energy: -228.053 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.246 local terms energy: -118.076387 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -30.883 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -326.441896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.441896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561875 (E_RNA) where: Base-Base interactions energy: -221.135 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.515 local terms energy: -104.912148 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -27.325 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -331.300473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.300473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.938938 (E_RNA) where: Base-Base interactions energy: -220.730 where: short stacking energy: -105.202 Base-Backbone interact. energy: -1.122 local terms energy: -110.086819 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -304.847456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.847456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.194942 (E_RNA) where: Base-Base interactions energy: -205.796 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.661 local terms energy: -98.738235 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.618 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -405.739151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.739151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.739151 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.053 local terms energy: -131.869849 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.430 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -393.234107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.234107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.330197 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.023 local terms energy: -137.439238 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -36.726 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -359.704076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.704076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.050077 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.941 local terms energy: -123.202560 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -30.690 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -359.643844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.643844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.663757 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.123 local terms energy: -123.382626 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -32.987 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -356.393534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.492319 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.401 local terms energy: -116.773125 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -34.387 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -346.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.764291 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.112 local terms energy: -113.103906 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -332.103382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.103382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.656741 (E_RNA) where: Base-Base interactions energy: -228.821 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.014 local terms energy: -103.821363 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -33.906 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -321.636539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.636539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.811458 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.903 local terms energy: -110.754868 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -32.637 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -305.454823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.454823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.559574 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -99.221 Base-Backbone interact. energy: -1.047 local terms energy: -88.506782 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -298.155531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.155531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858237 (E_RNA) where: Base-Base interactions energy: -186.282 where: short stacking energy: -85.846 Base-Backbone interact. energy: -0.257 local terms energy: -112.318518 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -400.326232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.326232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.480667 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.576 local terms energy: -131.873753 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -387.579722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.579722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632298 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -124.307 Base-Backbone interact. energy: -1.256 local terms energy: -133.694282 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.851 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -385.227564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.227564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.537289 (E_RNA) where: Base-Base interactions energy: -256.752 where: short stacking energy: -129.742 Base-Backbone interact. energy: 0.690 local terms energy: -129.475221 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -35.903 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -350.601776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.601776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.843029 (E_RNA) where: Base-Base interactions energy: -231.209 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.592 local terms energy: -119.042461 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -29.869 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -347.675193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.675193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768652 (E_RNA) where: Base-Base interactions energy: -238.832 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.302 local terms energy: -108.634882 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -29.592 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -332.578106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.578106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684921 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.049 local terms energy: -106.963615 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -30.555 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -338.287195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.287195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.772818 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.002 local terms energy: -116.122486 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -39.032 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -337.003258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.003258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.088903 (E_RNA) where: Base-Base interactions energy: -217.052 where: short stacking energy: -107.192 Base-Backbone interact. energy: 0.096 local terms energy: -120.132837 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -32.497 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -314.153012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.153012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656867 (E_RNA) where: Base-Base interactions energy: -215.315 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.021 local terms energy: -99.321084 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -30.060 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: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -307.158546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.158546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631114 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.157 local terms energy: -93.637763 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -27.390 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -392.613141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.613141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.620918 (E_RNA) where: Base-Base interactions energy: -255.291 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.314 local terms energy: -137.016301 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -35.568 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -384.965686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028832 (E_RNA) where: Base-Base interactions energy: -249.449 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.615 local terms energy: -134.964816 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.500 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -378.891134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.113087 (E_RNA) where: Base-Base interactions energy: -252.895 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.369 local terms energy: -125.849761 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.554 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -350.579901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.579901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.839425 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -119.883 Base-Backbone interact. energy: -1.399 local terms energy: -120.084573 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -353.566798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.566798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.626220 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -117.032 Base-Backbone interact. energy: -2.001 local terms energy: -115.270290 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -28.926 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: 300 Temperature: 1.150000 Total energy: -343.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.163709 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.683 local terms energy: -132.672065 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -31.587 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -336.652693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.725892 (E_RNA) where: Base-Base interactions energy: -235.368 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.006 local terms energy: -101.352213 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -30.078 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -327.770981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.770981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010427 (E_RNA) where: Base-Base interactions energy: -213.691 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.704 local terms energy: -113.616054 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.116 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -306.047650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.047650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.414732 (E_RNA) where: Base-Base interactions energy: -186.151 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.444 local terms energy: -119.820060 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -34.153 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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -323.433163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.433163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.012881 (E_RNA) where: Base-Base interactions energy: -219.956 where: short stacking energy: -106.945 Base-Backbone interact. energy: -1.101 local terms energy: -102.955326 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -34.370 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -387.800724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.800724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232900 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -129.963 Base-Backbone interact. energy: 0.102 local terms energy: -135.951563 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -384.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.752901 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -130.310 Base-Backbone interact. energy: 0.253 local terms energy: -126.055189 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -36.667 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -371.838633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.838633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.910716 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.024 local terms energy: -120.505416 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -33.660 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -377.911727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.940705 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -116.639 Base-Backbone interact. energy: -2.690 local terms energy: -125.101627 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -35.785 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -347.033201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255529 (E_RNA) where: Base-Base interactions energy: -232.797 where: short stacking energy: -101.906 Base-Backbone interact. energy: -1.560 local terms energy: -112.899055 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -26.503 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -334.674154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.674154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.748974 (E_RNA) where: Base-Base interactions energy: -220.311 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.021 local terms energy: -114.416709 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -26.419 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -329.875896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.368962 (E_RNA) where: Base-Base interactions energy: -219.290 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.679 local terms energy: -110.399535 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -26.561 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -319.429834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.429834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.832046 (E_RNA) where: Base-Base interactions energy: -211.221 where: short stacking energy: -96.004 Base-Backbone interact. energy: 0.329 local terms energy: -108.940758 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.113 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: 301 Temperature: 1.300000 Total energy: -338.775634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.775634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.850908 (E_RNA) where: Base-Base interactions energy: -219.740 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.984 local terms energy: -118.127058 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -30.057 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -314.894576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.413222 (E_RNA) where: Base-Base interactions energy: -208.458 where: short stacking energy: -97.752 Base-Backbone interact. energy: -1.572 local terms energy: -105.382799 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -28.941 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -390.158786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.158786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409624 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.966 local terms energy: -131.426223 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -376.677288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.677288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908621 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.200 local terms energy: -122.686854 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -379.860526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.860526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202050 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.284 local terms energy: -119.699544 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -39.809 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -351.052703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.052703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202965 (E_RNA) where: Base-Base interactions energy: -239.634 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.225 local terms energy: -111.343514 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -30.893 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -360.861364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.861364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.020799 (E_RNA) where: Base-Base interactions energy: -237.783 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.145 local terms energy: -123.092844 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -34.386 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: -351.883389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.883389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.236161 (E_RNA) where: Base-Base interactions energy: -233.160 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.010 local terms energy: -119.065256 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.242 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -342.603350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.603350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.162303 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -104.646 Base-Backbone interact. energy: 0.773 local terms energy: -119.960435 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -318.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.270072 (E_RNA) where: Base-Base interactions energy: -212.241 where: short stacking energy: -102.909 Base-Backbone interact. energy: -1.443 local terms energy: -105.586607 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.703 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -312.155383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.155383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.424753 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.010 local terms energy: -106.865763 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -23.695 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -322.849009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.849009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.236177 (E_RNA) where: Base-Base interactions energy: -217.154 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.001 local terms energy: -106.080686 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -25.709 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -386.950890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.950890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.182957 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.007 local terms energy: -129.653683 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -33.958 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -374.995795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.995795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.124658 (E_RNA) where: Base-Base interactions energy: -254.105 where: short stacking energy: -122.559 Base-Backbone interact. energy: -1.540 local terms energy: -119.479652 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.088 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -374.489905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.707064 (E_RNA) where: Base-Base interactions energy: -257.987 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.330 local terms energy: -116.390133 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.814 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -369.207818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.207818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.521956 (E_RNA) where: Base-Base interactions energy: -248.410 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.568 local terms energy: -120.543308 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.900 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -363.938702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.938702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.252735 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -119.594 Base-Backbone interact. energy: 0.548 local terms energy: -113.624633 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -356.805445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.805445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.146224 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.027 local terms energy: -116.940350 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -36.517 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -342.384396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.384396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.481514 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.415 local terms energy: -110.861544 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -32.589 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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -316.600825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.600825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.773765 (E_RNA) where: Base-Base interactions energy: -203.352 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.085 local terms energy: -113.336814 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -303.657134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.657134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.887299 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.497 local terms energy: -103.041328 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -23.899 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -318.011903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.011903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.208740 (E_RNA) where: Base-Base interactions energy: -212.060 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.616 local terms energy: -105.532415 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -27.683 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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -393.943820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.943820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.990687 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.637 local terms energy: -132.070027 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -38.399 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -377.137244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.137244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.345391 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.175 local terms energy: -128.863199 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -33.602 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -379.489554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.489554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553272 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.051 local terms energy: -128.870474 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -33.195 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -368.634309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.634309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.046584 (E_RNA) where: Base-Base interactions energy: -241.252 where: short stacking energy: -116.918 Base-Backbone interact. energy: -3.699 local terms energy: -124.095124 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -349.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.882629 (E_RNA) where: Base-Base interactions energy: -234.034 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.180 local terms energy: -115.668657 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.199 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -342.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.849971 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.873 local terms energy: -104.865666 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -35.185 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -333.199186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.199186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.487457 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.400 local terms energy: -112.898803 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -29.851 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: 304 Temperature: 1.250000 Total energy: -309.186667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.186667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.367785 (E_RNA) where: Base-Base interactions energy: -213.110 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.147 local terms energy: -96.110839 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -24.056 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -323.824966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.824966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.137050 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.569 local terms energy: -113.679275 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -29.780 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -307.696529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.696529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.179922 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.598 local terms energy: -109.569942 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -23.009 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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -398.196766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.196766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.974575 (E_RNA) where: Base-Base interactions energy: -262.467 where: short stacking energy: -139.717 Base-Backbone interact. energy: 0.084 local terms energy: -136.590875 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -388.393596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.393596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573445 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.172 local terms energy: -127.002193 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.525 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -368.748189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.748189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.154416 (E_RNA) where: Base-Base interactions energy: -250.746 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.045 local terms energy: -118.362969 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -34.178 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -363.252067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.252067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.467648 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.014 local terms energy: -120.612584 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -34.604 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -356.881466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.881466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.939238 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -120.028 Base-Backbone interact. energy: -1.098 local terms energy: -110.158402 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -34.369 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -350.623609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.623609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.880866 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.149 local terms energy: -118.801889 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -25.617 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -333.960481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.960481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.193454 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.016 local terms energy: -108.694781 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -30.010 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -328.131755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.131755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.909864 (E_RNA) where: Base-Base interactions energy: -221.826 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.802 local terms energy: -106.281773 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -302.229926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.558046 (E_RNA) where: Base-Base interactions energy: -210.856 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.365 local terms energy: -91.337461 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -26.522 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -300.373945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.373945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.889805 (E_RNA) where: Base-Base interactions energy: -192.245 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.684 local terms energy: -108.960268 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -386.740735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.842094 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.045 local terms energy: -134.914609 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -35.136 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: 306 Temperature: 0.950000 Total energy: -388.929688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.929688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.162771 (E_RNA) where: Base-Base interactions energy: -256.181 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.005 local terms energy: -132.976321 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.142 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -371.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837978 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.839 local terms energy: -121.296615 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -365.954523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976434 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.038 local terms energy: -115.933086 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -40.284 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -363.078125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.173314 (E_RNA) where: Base-Base interactions energy: -234.793 where: short stacking energy: -115.049 Base-Backbone interact. energy: 0.131 local terms energy: -128.511244 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.117 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -339.032500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.032500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334092 (E_RNA) where: Base-Base interactions energy: -225.274 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.289 local terms energy: -113.771301 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -26.568 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -332.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591327 (E_RNA) where: Base-Base interactions energy: -220.336 where: short stacking energy: -110.197 Base-Backbone interact. energy: 0.578 local terms energy: -112.832751 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -336.185690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.185690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.708323 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -102.448 Base-Backbone interact. energy: -0.158 local terms energy: -112.422276 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -30.715 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -301.899485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.899485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.211640 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.350 local terms energy: -100.505017 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.960 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -308.174839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.174839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.634952 (E_RNA) where: Base-Base interactions energy: -203.362 where: short stacking energy: -99.670 Base-Backbone interact. energy: -0.249 local terms energy: -105.024310 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -26.407 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -385.391028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.391028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.912554 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.066 local terms energy: -133.124270 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.476 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: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -392.617262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.617262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.710091 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.434 local terms energy: -125.565543 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -35.318 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -375.257667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.257667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.301281 (E_RNA) where: Base-Base interactions energy: -247.019 where: short stacking energy: -121.314 Base-Backbone interact. energy: 0.469 local terms energy: -128.751284 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -31.335 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -374.240747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.240747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.272653 (E_RNA) where: Base-Base interactions energy: -252.878 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.157 local terms energy: -121.237735 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.133 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -346.065527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.065527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.110108 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -119.622 Base-Backbone interact. energy: -1.596 local terms energy: -110.118708 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -32.997 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -337.229105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.229105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.357830 (E_RNA) where: Base-Base interactions energy: -229.184 where: short stacking energy: -94.875 Base-Backbone interact. energy: -0.126 local terms energy: -108.047859 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -27.754 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -327.880954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.880954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.012053 (E_RNA) where: Base-Base interactions energy: -217.771 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.638 local terms energy: -109.602874 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -31.369 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -324.351038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.351038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.457084 (E_RNA) where: Base-Base interactions energy: -209.144 where: short stacking energy: -101.365 Base-Backbone interact. energy: -2.045 local terms energy: -114.267250 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -311.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.214849 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -106.444 Base-Backbone interact. energy: 1.944 local terms energy: -105.413639 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -29.267 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -322.745387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.913619 (E_RNA) where: Base-Base interactions energy: -216.055 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.043 local terms energy: -106.816058 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -31.249 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -392.586031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.586031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594935 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.607 local terms energy: -134.014053 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -37.579 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -380.515440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.546328 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.116 local terms energy: -123.789270 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -38.507 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: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -376.417022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.464074 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -129.785 Base-Backbone interact. energy: -0.304 local terms energy: -120.315367 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -36.062 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -371.562398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.589134 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.601 local terms energy: -123.736998 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.758 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: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -342.747085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.747085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.923343 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.397 local terms energy: -120.466577 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -30.637 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -348.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.980509 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.213 local terms energy: -105.632619 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -32.069 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: 308 Temperature: 1.200000 Total energy: -326.646322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.646322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.074069 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.514 local terms energy: -111.997578 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -28.233 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -314.675840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.675840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.856021 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -98.859 Base-Backbone interact. energy: 0.184 local terms energy: -100.578555 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -27.978 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -310.680420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.680420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.942208 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.020 local terms energy: -106.220609 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -315.702980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.702980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.949931 (E_RNA) where: Base-Base interactions energy: -207.336 where: short stacking energy: -94.668 Base-Backbone interact. energy: 0.405 local terms energy: -109.018654 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -28.146 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -395.952991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.952991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.071135 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.416 local terms energy: -132.346265 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -39.569 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -381.649113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834355 (E_RNA) where: Base-Base interactions energy: -250.764 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.413 local terms energy: -130.657387 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.754 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -382.354530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.354530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.383663 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.178 local terms energy: -122.506694 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -34.702 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -351.187067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.305864 (E_RNA) where: Base-Base interactions energy: -236.008 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.244 local terms energy: -115.054313 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -34.016 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -359.340511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546715 (E_RNA) where: Base-Base interactions energy: -243.013 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.088 local terms energy: -116.445645 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -37.797 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -354.842817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.951457 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.533 local terms energy: -123.062423 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.387 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: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -340.285083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.285083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.785535 (E_RNA) where: Base-Base interactions energy: -226.707 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.772 local terms energy: -113.306019 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -33.859 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -318.579799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.579799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.788496 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -111.165 Base-Backbone interact. energy: -0.065 local terms energy: -103.773561 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -30.174 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -338.121455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.121455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.307591 (E_RNA) where: Base-Base interactions energy: -229.289 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.229 local terms energy: -108.789672 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -29.011 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -318.659895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776633 (E_RNA) where: Base-Base interactions energy: -216.169 where: short stacking energy: -108.893 Base-Backbone interact. energy: 0.091 local terms energy: -102.698427 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -32.023 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -401.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.738810 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.414 local terms energy: -134.900463 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -39.502 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: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -384.327696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.327696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.462839 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.174 local terms energy: -126.186391 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -36.096 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -369.479464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664993 (E_RNA) where: Base-Base interactions energy: -253.360 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.019 local terms energy: -116.286132 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -32.963 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -365.226590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.226590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280062 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.629 local terms energy: -111.411602 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -33.353 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: 310 Temperature: 1.100000 Total energy: -352.714680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199688 (E_RNA) where: Base-Base interactions energy: -230.119 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.017 local terms energy: -123.063574 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -35.038 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: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -345.784730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.976359 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -107.690 Base-Backbone interact. energy: -1.551 local terms energy: -115.901215 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -30.208 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -348.269785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.269785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.461778 (E_RNA) where: Base-Base interactions energy: -227.835 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.814 local terms energy: -119.813501 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -32.579 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -323.834205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.834205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.136718 (E_RNA) where: Base-Base interactions energy: -221.609 where: short stacking energy: -105.011 Base-Backbone interact. energy: -1.873 local terms energy: -100.655450 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -26.868 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -320.546981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819676 (E_RNA) where: Base-Base interactions energy: -218.974 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.103 local terms energy: -101.743028 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -330.501674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855440 (E_RNA) where: Base-Base interactions energy: -218.149 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.110 local terms energy: -112.596595 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -32.535 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: 311 Temperature: 0.900000 Total energy: -396.464147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.545021 (E_RNA) where: Base-Base interactions energy: -268.770 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.754 local terms energy: -127.021194 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.049 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -383.642217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.642217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.741064 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -124.725 Base-Backbone interact. energy: 0.087 local terms energy: -129.042083 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -34.745 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: 311 Temperature: 1.000000 Total energy: -382.395922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536089 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.580 local terms energy: -132.872685 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -36.028 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: 311 Temperature: 1.050000 Total energy: -364.288758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.288758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.305403 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -130.345 Base-Backbone interact. energy: -0.407 local terms energy: -115.902977 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -36.467 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -363.584399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.584399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.747258 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.895 local terms energy: -125.909402 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.524 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -322.475874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.636637 (E_RNA) where: Base-Base interactions energy: -214.216 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.034 local terms energy: -108.387078 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -24.670 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -341.503680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.503680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.252454 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.400 local terms energy: -110.689267 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -322.012270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.012270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.146180 (E_RNA) where: Base-Base interactions energy: -213.008 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.405 local terms energy: -108.732646 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -23.951 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -323.422220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.422220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.634291 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.431 local terms energy: -106.977352 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -29.941 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: 311 Temperature: 1.350000 Total energy: -309.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.691965 (E_RNA) where: Base-Base interactions energy: -206.766 where: short stacking energy: -98.742 Base-Backbone interact. energy: -1.573 local terms energy: -102.352370 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -28.155 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -392.821204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.821204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.030400 (E_RNA) where: Base-Base interactions energy: -265.661 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.797 local terms energy: -126.572322 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -37.883 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: 312 Temperature: 0.950000 Total energy: -386.757025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.757025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.862197 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.018 local terms energy: -128.941563 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.693 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -381.392938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.392938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465152 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.014 local terms energy: -129.837182 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.471 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -382.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188050 (E_RNA) where: Base-Base interactions energy: -252.577 where: short stacking energy: -131.229 Base-Backbone interact. energy: -0.642 local terms energy: -128.968647 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -36.456 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -341.387807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.387807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.404318 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.035 local terms energy: -110.052105 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -28.459 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -365.511868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.511868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.912889 (E_RNA) where: Base-Base interactions energy: -246.677 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.092 local terms energy: -119.144108 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -36.589 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -332.229805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.229805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.316995 (E_RNA) where: Base-Base interactions energy: -213.402 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.634 local terms energy: -118.281104 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -31.981 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -336.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.474885 (E_RNA) where: Base-Base interactions energy: -216.721 where: short stacking energy: -104.492 Base-Backbone interact. energy: 0.029 local terms energy: -120.782899 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -304.042124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.042124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.548689 (E_RNA) where: Base-Base interactions energy: -201.605 where: short stacking energy: -91.567 Base-Backbone interact. energy: -0.346 local terms energy: -102.597754 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -26.570 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -305.188434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.188434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.640882 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -103.908 Base-Backbone interact. energy: 0.674 local terms energy: -100.303379 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -395.729490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.729490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767985 (E_RNA) where: Base-Base interactions energy: -263.741 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.093 local terms energy: -131.934007 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -39.336 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -381.231345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.231345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265252 (E_RNA) where: Base-Base interactions energy: -253.701 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.080 local terms energy: -127.484110 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.788 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: 313 Temperature: 1.000000 Total energy: -388.541992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607586 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.971 local terms energy: -135.863602 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -370.752746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.752746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.084343 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.416 local terms energy: -121.324828 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -36.139 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.330367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483609 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.002 local terms energy: -120.665897 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.868 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -336.907983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.907983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.964691 (E_RNA) where: Base-Base interactions energy: -223.342 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.482 local terms energy: -113.140506 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.255 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -349.743692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.743692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.712113 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.002 local terms energy: -107.341275 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -328.779031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.779031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997795 (E_RNA) where: Base-Base interactions energy: -220.801 where: short stacking energy: -107.909 Base-Backbone interact. energy: 0.100 local terms energy: -108.296523 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -28.382 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -340.606507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.606507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.897346 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -117.493 Base-Backbone interact. energy: -1.013 local terms energy: -113.745487 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -34.944 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -302.008483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.008483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.077410 (E_RNA) where: Base-Base interactions energy: -197.082 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.481 local terms energy: -104.514951 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -24.326 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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -391.268862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.268862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397755 (E_RNA) where: Base-Base interactions energy: -258.786 where: short stacking energy: -125.326 Base-Backbone interact. energy: -0.007 local terms energy: -132.605017 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -391.246555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560135 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.051 local terms energy: -126.404838 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -385.856202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.856202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.951081 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.006 local terms energy: -133.893209 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.252 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -370.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.389971 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.550 local terms energy: -127.739987 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -36.139 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: 314 Temperature: 1.100000 Total energy: -340.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.381532 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.121 local terms energy: -118.018527 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -27.218 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -350.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978084 (E_RNA) where: Base-Base interactions energy: -233.704 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.522 local terms energy: -116.751898 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -33.535 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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -328.200224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.200224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.424901 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.509 local terms energy: -109.011960 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -35.505 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: 314 Temperature: 1.250000 Total energy: -318.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580927 (E_RNA) where: Base-Base interactions energy: -206.692 where: short stacking energy: -104.844 Base-Backbone interact. energy: -1.128 local terms energy: -111.760502 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -289.036944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.878882 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.471 local terms energy: -90.357303 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -319.162486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.162486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.715847 (E_RNA) where: Base-Base interactions energy: -209.979 where: short stacking energy: -110.054 Base-Backbone interact. energy: 0.468 local terms energy: -110.204741 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -30.730 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -387.976482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.295652 (E_RNA) where: Base-Base interactions energy: -252.783 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.286 local terms energy: -135.225841 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -34.833 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: 315 Temperature: 0.950000 Total energy: -391.141295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.291783 (E_RNA) where: Base-Base interactions energy: -254.664 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.052 local terms energy: -136.575852 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.249 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -385.649247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.649247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791572 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -126.446 Base-Backbone interact. energy: 0.608 local terms energy: -136.050498 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -34.734 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -385.361338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.361338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.400177 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -123.753 Base-Backbone interact. energy: -0.381 local terms energy: -122.082455 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -34.792 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -342.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.760722 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.240 local terms energy: -121.549221 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -29.113 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -364.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.294850 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.730 local terms energy: -120.061843 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -32.651 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: 315 Temperature: 1.200000 Total energy: -331.494354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.494354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.937972 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.034 local terms energy: -103.392965 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -33.644 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -315.833347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.833347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.171354 (E_RNA) where: Base-Base interactions energy: -220.992 where: short stacking energy: -108.885 Base-Backbone interact. energy: 1.201 local terms energy: -96.380508 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -308.294004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.294004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364519 (E_RNA) where: Base-Base interactions energy: -203.449 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.536 local terms energy: -105.379624 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -312.512134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.512134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.820572 (E_RNA) where: Base-Base interactions energy: -208.281 where: short stacking energy: -97.122 Base-Backbone interact. energy: -1.218 local terms energy: -103.322344 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -27.100 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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -391.690001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.831522 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.774 local terms energy: -133.780053 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -39.990 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -389.566707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650006 (E_RNA) where: Base-Base interactions energy: -253.009 where: short stacking energy: -129.007 Base-Backbone interact. energy: -1.142 local terms energy: -135.498999 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -39.245 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -380.407914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.407914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767234 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.431 local terms energy: -128.284214 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.325 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: 316 Temperature: 1.050000 Total energy: -387.689461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737174 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -135.338 Base-Backbone interact. energy: 0.039 local terms energy: -125.505926 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -36.394 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: 316 Temperature: 1.100000 Total energy: -361.063091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.063091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.266683 (E_RNA) where: Base-Base interactions energy: -246.486 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.237 local terms energy: -114.543109 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -351.283334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.492632 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -109.960 Base-Backbone interact. energy: 0.028 local terms energy: -111.281761 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -341.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.473664 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -107.488 Base-Backbone interact. energy: 1.279 local terms energy: -119.412064 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -30.910 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -332.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.449371 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.331 local terms energy: -112.438288 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -34.044 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -312.892259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.892259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.262252 (E_RNA) where: Base-Base interactions energy: -203.858 where: short stacking energy: -97.039 Base-Backbone interact. energy: -1.796 local terms energy: -107.608255 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -29.201 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -308.367320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.367320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.620031 (E_RNA) where: Base-Base interactions energy: -208.534 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.128 local terms energy: -99.958246 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -24.182 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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -386.211625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.211625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.343531 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.043 local terms energy: -133.928986 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -32.930 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -392.515050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587460 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.418 local terms energy: -126.877501 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.191 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -373.939206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.939206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.939206 (E_RNA) where: Base-Base interactions energy: -237.789 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.925 local terms energy: -135.225392 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -33.041 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -374.841821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.841821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.942720 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.457 local terms energy: -130.547792 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.716 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -369.799905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.799905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.802907 (E_RNA) where: Base-Base interactions energy: -247.312 where: short stacking energy: -114.561 Base-Backbone interact. energy: -1.456 local terms energy: -121.035360 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -34.087 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -343.097735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.097735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.567576 (E_RNA) where: Base-Base interactions energy: -227.171 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.122 local terms energy: -116.275255 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -33.214 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -342.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.502111 (E_RNA) where: Base-Base interactions energy: -227.974 where: short stacking energy: -104.554 Base-Backbone interact. energy: -1.874 local terms energy: -112.654294 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -29.835 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: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -337.509987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.509987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834903 (E_RNA) where: Base-Base interactions energy: -218.792 where: short stacking energy: -104.871 Base-Backbone interact. energy: 0.072 local terms energy: -119.115234 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -31.529 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -322.761007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090708 (E_RNA) where: Base-Base interactions energy: -217.110 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.291 local terms energy: -105.689472 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -6.662 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -31.015 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -315.861780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.913193 (E_RNA) where: Base-Base interactions energy: -217.175 where: short stacking energy: -99.287 Base-Backbone interact. energy: 0.754 local terms energy: -99.492250 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -23.354 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -395.893360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.893360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.980941 (E_RNA) where: Base-Base interactions energy: -257.793 where: short stacking energy: -132.040 Base-Backbone interact. energy: -2.717 local terms energy: -135.470883 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -38.567 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: 318 Temperature: 0.950000 Total energy: -368.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020975 (E_RNA) where: Base-Base interactions energy: -231.680 where: short stacking energy: -112.151 Base-Backbone interact. energy: -1.008 local terms energy: -136.332472 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.165 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -382.592335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606412 (E_RNA) where: Base-Base interactions energy: -258.732 where: short stacking energy: -124.930 Base-Backbone interact. energy: -0.079 local terms energy: -123.795021 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -35.597 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -377.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.334686 (E_RNA) where: Base-Base interactions energy: -247.764 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.036 local terms energy: -129.534852 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.685 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: 318 Temperature: 1.100000 Total energy: -363.891328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.891328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193468 (E_RNA) where: Base-Base interactions energy: -231.950 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.165 local terms energy: -132.078826 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.839 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -362.715842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.715842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542186 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.034 local terms energy: -127.546765 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -325.517622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.517622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850854 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.217 local terms energy: -105.889638 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -27.182 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: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -325.698650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.698650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.931782 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -111.949 Base-Backbone interact. energy: 1.151 local terms energy: -100.404920 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -29.745 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: 318 Temperature: 1.300000 Total energy: -335.325423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.325423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.520014 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.058 local terms energy: -108.797491 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -29.864 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -300.966852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.966852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.141443 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -84.518 Base-Backbone interact. energy: -0.607 local terms energy: -106.366817 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.601 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: 319 Temperature: 0.900000 Total energy: -391.193167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.193167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.418048 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.004 local terms energy: -127.733529 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -34.781 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -390.158244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.158244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.361588 (E_RNA) where: Base-Base interactions energy: -266.765 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.590 local terms energy: -123.006774 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -363.100344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.205964 (E_RNA) where: Base-Base interactions energy: -244.323 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.064 local terms energy: -118.818524 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.660 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -357.143693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.143693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.217552 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.290 local terms energy: -126.649555 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -35.036 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -367.009827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.009827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.448917 (E_RNA) where: Base-Base interactions energy: -245.141 where: short stacking energy: -121.857 Base-Backbone interact. energy: -1.371 local terms energy: -120.936887 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -340.177070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.177070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.383989 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.366 local terms energy: -113.137275 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -327.842311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.194081 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -109.691 Base-Backbone interact. energy: -1.421 local terms energy: -112.831109 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.097 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -331.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.502071 (E_RNA) where: Base-Base interactions energy: -224.727 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.223 local terms energy: -107.552522 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -28.941 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -318.774777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.774777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.092813 (E_RNA) where: Base-Base interactions energy: -208.790 where: short stacking energy: -89.277 Base-Backbone interact. energy: 0.655 local terms energy: -110.957764 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -23.160 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -309.980301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.980301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304898 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.147 local terms energy: -99.861949 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -27.905 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -391.900750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.050752 (E_RNA) where: Base-Base interactions energy: -257.604 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.442 local terms energy: -134.005568 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -386.916624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.916624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924756 (E_RNA) where: Base-Base interactions energy: -254.020 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.059 local terms energy: -132.845830 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -35.563 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -364.093588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.093588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.217541 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.174 local terms energy: -125.520722 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -38.375 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -350.426426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.426426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.489080 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.102 local terms energy: -110.560055 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -26.510 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -356.109985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.413745 (E_RNA) where: Base-Base interactions energy: -229.310 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.719 local terms energy: -126.385320 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -33.572 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -338.219652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.219652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.258000 (E_RNA) where: Base-Base interactions energy: -233.509 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.316 local terms energy: -104.433120 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -34.554 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -343.901381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.901381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.993753 (E_RNA) where: Base-Base interactions energy: -236.695 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.284 local terms energy: -107.013964 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -28.527 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -323.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.213799 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.215 local terms energy: -109.073860 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -33.270 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -316.530383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.530383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868889 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -96.374 Base-Backbone interact. energy: 1.342 local terms energy: -113.696441 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -22.335 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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -310.608993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.608993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.173069 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -109.218 Base-Backbone interact. energy: -0.690 local terms energy: -105.785847 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -397.365871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377257 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -126.605 Base-Backbone interact. energy: -1.659 local terms energy: -127.978152 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -35.326 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: 321 Temperature: 0.950000 Total energy: -396.066402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.118599 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.003 local terms energy: -134.389120 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -41.152 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -360.777103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.864350 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.067 local terms energy: -133.013298 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -35.491 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -374.049198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.049198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331483 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.351 local terms energy: -126.666753 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -37.903 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -350.489479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.489479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675013 (E_RNA) where: Base-Base interactions energy: -235.224 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.014 local terms energy: -115.437291 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -345.201101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.201101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.342606 (E_RNA) where: Base-Base interactions energy: -229.851 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.059 local terms energy: -115.432492 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -32.911 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -347.962138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.172540 (E_RNA) where: Base-Base interactions energy: -226.831 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.832 local terms energy: -120.509078 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -345.870617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.870617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.093224 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.224 local terms energy: -119.685869 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -31.726 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -311.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731196 (E_RNA) where: Base-Base interactions energy: -209.144 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.172 local terms energy: -102.415039 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -23.702 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -299.838553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.838553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327570 (E_RNA) where: Base-Base interactions energy: -199.964 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.236 local terms energy: -101.128110 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -398.210908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.210908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387263 (E_RNA) where: Base-Base interactions energy: -266.140 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.222 local terms energy: -132.025780 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -37.003 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -391.042700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091384 (E_RNA) where: Base-Base interactions energy: -255.467 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.987 local terms energy: -134.637772 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -36.708 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: 322 Temperature: 1.000000 Total energy: -384.221351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.221351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.595927 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.197 local terms energy: -126.276707 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -35.660 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -360.580666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.580666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.708907 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.081 local terms energy: -119.799077 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -30.982 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -367.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.241423 (E_RNA) where: Base-Base interactions energy: -244.597 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.152 local terms energy: -123.491845 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -343.554655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.554655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.604762 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -112.447 Base-Backbone interact. energy: 0.869 local terms energy: -112.159887 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.723 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: 322 Temperature: 1.200000 Total energy: -336.104366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.104366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.519047 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.191 local terms energy: -118.092188 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -30.654 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -322.500156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.500156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.604434 (E_RNA) where: Base-Base interactions energy: -219.726 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.651 local terms energy: -102.226864 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -27.970 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -326.890238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.890238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.060922 (E_RNA) where: Base-Base interactions energy: -226.765 where: short stacking energy: -105.184 Base-Backbone interact. energy: 0.756 local terms energy: -101.051195 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -31.704 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -311.018337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.091078 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.013 local terms energy: -103.333670 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -30.308 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -386.999423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.999423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141126 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.002 local terms energy: -125.118107 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.006 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -390.367891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.367891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.439149 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.419 local terms energy: -131.049684 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.003 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -376.424252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.424252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655139 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.708 local terms energy: -124.293539 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -35.882 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -359.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908187 (E_RNA) where: Base-Base interactions energy: -241.470 where: short stacking energy: -125.713 Base-Backbone interact. energy: -0.003 local terms energy: -118.434769 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -34.209 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -350.405889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.405889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.405889 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.598 local terms energy: -112.440119 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -26.688 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: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -345.410147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.884321 (E_RNA) where: Base-Base interactions energy: -228.749 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.001 local terms energy: -117.134061 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -33.009 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -341.398370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.398370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.587355 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.184 local terms energy: -109.440453 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -30.314 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -325.083955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333159 (E_RNA) where: Base-Base interactions energy: -212.102 where: short stacking energy: -104.787 Base-Backbone interact. energy: -0.150 local terms energy: -113.080595 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -26.633 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -313.156421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.156421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.245427 (E_RNA) where: Base-Base interactions energy: -209.514 where: short stacking energy: -100.770 Base-Backbone interact. energy: -0.191 local terms energy: -104.539916 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -313.039484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.039484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.490300 (E_RNA) where: Base-Base interactions energy: -210.773 where: short stacking energy: -103.253 Base-Backbone interact. energy: 0.949 local terms energy: -103.666692 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -25.666 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -398.462342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.462342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.519605 (E_RNA) where: Base-Base interactions energy: -266.376 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.552 local terms energy: -131.591145 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.488 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -396.159710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.277139 (E_RNA) where: Base-Base interactions energy: -259.026 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.007 local terms energy: -137.244377 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.758 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -357.423559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.423559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.553714 (E_RNA) where: Base-Base interactions energy: -244.571 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.538 local terms energy: -112.444923 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -30.783 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: 324 Temperature: 1.050000 Total energy: -377.047029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.047029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.119047 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.419 local terms energy: -132.646275 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -37.989 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -356.887348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369119 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.482 local terms energy: -111.289116 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -335.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.922853 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.598 local terms energy: -109.406894 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -29.568 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -324.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.077693 (E_RNA) where: Base-Base interactions energy: -219.333 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.718 local terms energy: -105.026759 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -30.609 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -332.269086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.269086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436576 (E_RNA) where: Base-Base interactions energy: -228.085 where: short stacking energy: -101.213 Base-Backbone interact. energy: -1.139 local terms energy: -103.213020 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -28.153 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -325.271875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.271875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.954182 (E_RNA) where: Base-Base interactions energy: -214.166 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.147 local terms energy: -111.641352 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -29.958 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -298.556477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.556477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.966091 (E_RNA) where: Base-Base interactions energy: -197.280 where: short stacking energy: -98.609 Base-Backbone interact. energy: -0.432 local terms energy: -101.253749 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -28.810 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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -399.408334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.408334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.488983 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -134.365 Base-Backbone interact. energy: 1.455 local terms energy: -137.421447 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -40.243 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -387.098804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.098804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.191909 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -133.349 Base-Backbone interact. energy: -1.209 local terms energy: -130.565210 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.409 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -369.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.567592 (E_RNA) where: Base-Base interactions energy: -245.711 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.101 local terms energy: -123.755274 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.792 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -373.582553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.582553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828139 (E_RNA) where: Base-Base interactions energy: -252.133 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.025 local terms energy: -121.669898 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -373.310100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.310100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402523 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -126.002 Base-Backbone interact. energy: -1.152 local terms energy: -127.610259 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -36.367 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -354.374094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.374094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597160 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.280 local terms energy: -118.819189 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -34.794 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -342.487277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.487277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.714113 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.698 local terms energy: -107.946070 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -27.817 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -322.246248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.674719 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.298 local terms energy: -108.828065 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -26.181 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -313.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.874077 (E_RNA) where: Base-Base interactions energy: -210.942 where: short stacking energy: -97.593 Base-Backbone interact. energy: 0.146 local terms energy: -103.078431 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -28.027 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -306.051005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.051005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.477779 (E_RNA) where: Base-Base interactions energy: -202.173 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.163 local terms energy: -104.141276 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -29.326 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -395.874913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.874913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.915580 (E_RNA) where: Base-Base interactions energy: -265.665 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.062 local terms energy: -130.188395 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.875 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -390.762761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784475 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.026 local terms energy: -126.320201 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -38.880 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -377.540748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.709253 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.653 local terms energy: -133.123389 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -34.741 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -374.542263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.572139 (E_RNA) where: Base-Base interactions energy: -247.628 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.174 local terms energy: -126.770085 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.352 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -365.050966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211948 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.005 local terms energy: -125.501673 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.791 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: 326 Temperature: 1.150000 Total energy: -346.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.590107 (E_RNA) where: Base-Base interactions energy: -233.523 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.725 local terms energy: -112.342583 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -323.697451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.697451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097601 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.378 local terms energy: -110.393206 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -21.927 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -329.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.901380 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.121 local terms energy: -114.192781 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -325.001463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.001463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.191450 (E_RNA) where: Base-Base interactions energy: -213.133 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.439 local terms energy: -111.619262 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -28.565 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -310.733699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.733699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.320980 (E_RNA) where: Base-Base interactions energy: -215.737 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.197 local terms energy: -95.386348 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -29.486 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -398.138793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.138793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175233 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.006 local terms energy: -131.867586 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.887 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -383.299548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.299548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320970 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.578 local terms energy: -131.806756 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.095 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -378.482526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.482526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.584286 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.596 local terms energy: -129.696877 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -33.427 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: 327 Temperature: 1.050000 Total energy: -372.990524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.142923 (E_RNA) where: Base-Base interactions energy: -249.686 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.390 local terms energy: -123.066529 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.549 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -367.855830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.855830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.168755 (E_RNA) where: Base-Base interactions energy: -237.951 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.609 local terms energy: -129.609122 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -355.604963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.604963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692653 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.095 local terms energy: -115.882558 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -30.928 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -325.638764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.638764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.824980 (E_RNA) where: Base-Base interactions energy: -206.507 where: short stacking energy: -92.434 Base-Backbone interact. energy: -0.134 local terms energy: -119.184434 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -26.575 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: 327 Temperature: 1.250000 Total energy: -326.046315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312679 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -99.658 Base-Backbone interact. energy: 0.202 local terms energy: -109.424179 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -26.608 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -316.157685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.157685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.689730 (E_RNA) where: Base-Base interactions energy: -202.314 where: short stacking energy: -110.251 Base-Backbone interact. energy: -0.699 local terms energy: -113.676831 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -29.804 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: 327 Temperature: 1.350000 Total energy: -292.064804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.064804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.516760 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.428 local terms energy: -92.902204 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -401.218865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.218865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.523043 (E_RNA) where: Base-Base interactions energy: -261.887 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.444 local terms energy: -139.191731 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -393.265286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387498 (E_RNA) where: Base-Base interactions energy: -259.845 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.078 local terms energy: -133.465127 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -32.361 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -370.137033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.137033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.225517 (E_RNA) where: Base-Base interactions energy: -239.822 where: short stacking energy: -120.845 Base-Backbone interact. energy: -1.253 local terms energy: -129.150865 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.083 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -362.285499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.285499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365816 (E_RNA) where: Base-Base interactions energy: -236.024 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.004 local terms energy: -126.338335 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -33.661 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -361.797930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.797930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.260031 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.063 local terms energy: -124.725454 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -35.011 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -340.353376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.353376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784799 (E_RNA) where: Base-Base interactions energy: -227.131 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.067 local terms energy: -113.587260 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -336.701041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.701041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.034635 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.708 local terms energy: -114.602688 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -325.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.037307 (E_RNA) where: Base-Base interactions energy: -219.320 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.114 local terms energy: -106.602889 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -24.970 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: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -322.888239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.888239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.528584 (E_RNA) where: Base-Base interactions energy: -215.652 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.018 local terms energy: -107.858045 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -314.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.377612 (E_RNA) where: Base-Base interactions energy: -208.664 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.132 local terms energy: -105.581135 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -28.605 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: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -398.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000563 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -133.602 Base-Backbone interact. energy: -1.986 local terms energy: -136.839300 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.212 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -384.644275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.905831 (E_RNA) where: Base-Base interactions energy: -248.710 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.058 local terms energy: -136.138094 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -372.235601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.235601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.651551 (E_RNA) where: Base-Base interactions energy: -246.440 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.130 local terms energy: -126.081534 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -38.080 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -352.565881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.565881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.643929 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.130 local terms energy: -124.122497 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -28.951 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -360.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.132974 (E_RNA) where: Base-Base interactions energy: -238.138 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.040 local terms energy: -122.954732 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -31.706 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -329.800325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.938370 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -108.253 Base-Backbone interact. energy: 0.479 local terms energy: -113.600905 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.716 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -340.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.867544 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.023 local terms energy: -112.218313 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -323.845203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.845203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.062660 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -104.864 Base-Backbone interact. energy: 3.281 local terms energy: -120.100243 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -30.648 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -307.030405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.814278 (E_RNA) where: Base-Base interactions energy: -195.242 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.501 local terms energy: -112.071531 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -305.866315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.866315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545524 (E_RNA) where: Base-Base interactions energy: -208.607 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.891 local terms energy: -97.047800 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -395.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.779478 (E_RNA) where: Base-Base interactions energy: -259.668 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.211 local terms energy: -136.322891 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -39.738 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: 330 Temperature: 0.950000 Total energy: -383.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.418453 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -121.849 Base-Backbone interact. energy: -1.342 local terms energy: -125.790567 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.028 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -356.959456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.144424 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.001 local terms energy: -119.228132 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -32.910 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -358.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648161 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -120.608 Base-Backbone interact. energy: -1.191 local terms energy: -120.010343 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -31.698 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -368.329818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.403201 (E_RNA) where: Base-Base interactions energy: -249.635 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.310 local terms energy: -118.458164 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -38.259 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -346.386014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.386014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708222 (E_RNA) where: Base-Base interactions energy: -230.073 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.123 local terms energy: -116.512431 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.452 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -329.563574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.563574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.581918 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.281 local terms energy: -114.002516 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -32.851 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -334.954944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.954944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.419030 (E_RNA) where: Base-Base interactions energy: -222.900 where: short stacking energy: -109.152 Base-Backbone interact. energy: -0.053 local terms energy: -112.466260 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -303.783091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.783091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.239291 (E_RNA) where: Base-Base interactions energy: -203.183 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.202 local terms energy: -100.854827 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.015 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -296.786142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.786142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.206891 (E_RNA) where: Base-Base interactions energy: -193.318 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.588 local terms energy: -103.301401 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -27.936 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -408.519549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.519549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.631597 (E_RNA) where: Base-Base interactions energy: -268.932 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.309 local terms energy: -139.390619 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -383.284149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.284149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393079 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.639 local terms energy: -130.481568 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -361.260509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.260509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.298055 (E_RNA) where: Base-Base interactions energy: -233.830 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.372 local terms energy: -127.096768 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -32.189 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -363.320654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.320654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.703630 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.283 local terms energy: -123.734834 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -37.112 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -347.259718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.259718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.338470 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.015 local terms energy: -109.702942 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -30.899 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -346.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.966172 (E_RNA) where: Base-Base interactions energy: -231.212 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.429 local terms energy: -115.325242 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -31.216 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -335.042098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.200908 (E_RNA) where: Base-Base interactions energy: -222.713 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.184 local terms energy: -112.303635 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -26.581 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -328.705558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.705558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.806190 (E_RNA) where: Base-Base interactions energy: -221.466 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.212 local terms energy: -107.127336 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -27.057 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -323.229253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.229253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.098237 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.168 local terms energy: -110.519549 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -297.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.549947 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.281 local terms energy: -101.950133 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -389.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.720083 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.019 local terms energy: -130.470152 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -37.431 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -398.197874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.197874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.213375 (E_RNA) where: Base-Base interactions energy: -263.992 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.011 local terms energy: -134.210362 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -39.372 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -372.561805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.561805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.563090 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.017 local terms energy: -118.387294 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -28.788 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: 332 Temperature: 1.050000 Total energy: -376.695330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.695330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.759949 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.242 local terms energy: -122.994425 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.795 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: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -356.294526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.347205 (E_RNA) where: Base-Base interactions energy: -228.347 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.076 local terms energy: -127.924198 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -35.471 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -337.570901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.570901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.676723 (E_RNA) where: Base-Base interactions energy: -222.014 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.062 local terms energy: -115.600465 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -30.122 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -333.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.941208 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.102 local terms energy: -119.880540 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -324.032701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.032701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.262903 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.039 local terms energy: -109.644926 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -27.316 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -307.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631614 (E_RNA) where: Base-Base interactions energy: -207.486 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.235 local terms energy: -99.910230 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -25.496 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -322.538335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.718935 (E_RNA) where: Base-Base interactions energy: -215.971 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.105 local terms energy: -106.643012 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -24.869 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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -386.114154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245343 (E_RNA) where: Base-Base interactions energy: -256.956 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.029 local terms energy: -129.260669 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -37.116 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -391.345319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.345319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.467122 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -128.594 Base-Backbone interact. energy: -0.006 local terms energy: -133.264907 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -37.445 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -358.385820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.385820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782025 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -110.911 Base-Backbone interact. energy: -0.048 local terms energy: -123.441294 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.059 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -374.842483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.842483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.918445 (E_RNA) where: Base-Base interactions energy: -245.261 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.033 local terms energy: -129.625052 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -36.588 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -350.536504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.536504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.725653 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.347 local terms energy: -117.305049 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.751 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -351.139639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.139639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.222986 (E_RNA) where: Base-Base interactions energy: -236.184 where: short stacking energy: -117.429 Base-Backbone interact. energy: -1.786 local terms energy: -113.253038 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -31.868 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -328.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.284163 (E_RNA) where: Base-Base interactions energy: -212.792 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.016 local terms energy: -115.476450 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -30.890 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -323.369916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.369916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490405 (E_RNA) where: Base-Base interactions energy: -207.952 where: short stacking energy: -106.640 Base-Backbone interact. energy: -0.069 local terms energy: -115.469590 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -28.126 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: 333 Temperature: 1.300000 Total energy: -321.367424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.367424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.610654 (E_RNA) where: Base-Base interactions energy: -217.506 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.206 local terms energy: -103.899498 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -299.149013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.149013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.708823 (E_RNA) where: Base-Base interactions energy: -191.958 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.206 local terms energy: -107.544989 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -27.685 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -395.642498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.642498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715242 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.007 local terms energy: -130.405928 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -39.075 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: 334 Temperature: 0.950000 Total energy: -378.399930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.399930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.522619 (E_RNA) where: Base-Base interactions energy: -240.581 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.063 local terms energy: -137.878966 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -39.770 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -381.005929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.155190 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.445 local terms energy: -131.301063 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -354.409253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.639407 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.002 local terms energy: -124.768972 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -35.405 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -357.059485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.059485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.109843 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.685 local terms energy: -126.361014 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.555 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -352.529268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.858791 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.271 local terms energy: -117.417853 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -28.716 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -334.713979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.135451 (E_RNA) where: Base-Base interactions energy: -230.030 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.392 local terms energy: -104.713382 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -314.470323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.470323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.199516 (E_RNA) where: Base-Base interactions energy: -203.395 where: short stacking energy: -100.862 Base-Backbone interact. energy: 0.380 local terms energy: -112.184661 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -328.641784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.641784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.961163 (E_RNA) where: Base-Base interactions energy: -216.105 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.617 local terms energy: -112.239560 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -33.894 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: 334 Temperature: 1.350000 Total energy: -305.308295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.308295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.475434 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.890 local terms energy: -101.802093 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -20.341 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: 335 Temperature: 0.900000 Total energy: -391.074799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.193535 (E_RNA) where: Base-Base interactions energy: -261.023 where: short stacking energy: -124.669 Base-Backbone interact. energy: -0.002 local terms energy: -130.168376 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -36.993 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: 335 Temperature: 0.950000 Total energy: -380.602112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.602112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659465 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -123.108 Base-Backbone interact. energy: -1.066 local terms energy: -118.071415 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -35.279 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -373.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292530 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -122.465 Base-Backbone interact. energy: -0.857 local terms energy: -122.138359 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -34.013 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -368.786960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.786960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.832040 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.127 local terms energy: -130.395336 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.487 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -362.589580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.618342 (E_RNA) where: Base-Base interactions energy: -240.864 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.006 local terms energy: -121.748052 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -34.112 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -337.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.653039 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.034 local terms energy: -110.920625 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -338.533226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.533226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.944641 (E_RNA) where: Base-Base interactions energy: -228.112 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.023 local terms energy: -110.810001 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -29.604 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -318.726908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.726908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.988845 (E_RNA) where: Base-Base interactions energy: -217.739 where: short stacking energy: -102.977 Base-Backbone interact. energy: -1.009 local terms energy: -100.241257 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -30.298 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -321.283404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900851 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.362 local terms energy: -110.014577 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -307.163954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.163954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.450681 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.022 local terms energy: -106.331545 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.991 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -397.088476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.088476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156549 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.170 local terms energy: -133.096245 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -39.537 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -391.876738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.876738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.935393 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -128.891 Base-Backbone interact. energy: -1.258 local terms energy: -128.046156 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.695 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: 336 Temperature: 1.000000 Total energy: -375.215849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.215849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.297332 (E_RNA) where: Base-Base interactions energy: -248.973 where: short stacking energy: -121.969 Base-Backbone interact. energy: -1.073 local terms energy: -125.250492 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -34.580 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: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -360.405815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.405815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482773 (E_RNA) where: Base-Base interactions energy: -228.184 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.017 local terms energy: -132.281229 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -32.092 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -353.993279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.993279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.286077 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.054 local terms energy: -117.400711 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -31.851 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -347.085757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.085757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.572293 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -113.634 Base-Backbone interact. energy: -0.139 local terms energy: -112.952194 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -334.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.922787 (E_RNA) where: Base-Base interactions energy: -220.601 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.189 local terms energy: -114.132780 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -27.926 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -326.118163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.118163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.228704 (E_RNA) where: Base-Base interactions energy: -212.289 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.274 local terms energy: -113.665744 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -28.577 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -328.811863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.811863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.224610 (E_RNA) where: Base-Base interactions energy: -218.111 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.449 local terms energy: -110.664432 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -280.185257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.185257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.593339 (E_RNA) where: Base-Base interactions energy: -186.342 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.169 local terms energy: -94.081884 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -21.013 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -392.440153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.440153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.517805 (E_RNA) where: Base-Base interactions energy: -261.562 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.014 local terms energy: -130.942084 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -38.490 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -372.184260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303826 (E_RNA) where: Base-Base interactions energy: -246.595 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.413 local terms energy: -125.295616 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -33.998 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: 337 Temperature: 1.000000 Total energy: -379.699300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.886680 (E_RNA) where: Base-Base interactions energy: -247.436 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.787 local terms energy: -131.663434 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.393 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -370.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.803103 (E_RNA) where: Base-Base interactions energy: -246.317 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.010 local terms energy: -124.475719 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -32.632 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -350.430811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.127931 (E_RNA) where: Base-Base interactions energy: -232.041 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.133 local terms energy: -118.953400 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -352.896157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.896157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.415141 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.502 local terms energy: -119.310652 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -335.967286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.967286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.039318 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.005 local terms energy: -109.506315 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -30.305 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -329.334969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.334969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.506905 (E_RNA) where: Base-Base interactions energy: -222.049 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.236 local terms energy: -107.222332 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -28.530 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -324.032102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.032102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.233925 (E_RNA) where: Base-Base interactions energy: -212.108 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.834 local terms energy: -111.292592 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -28.407 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -285.284168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.284168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.186072 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.222 local terms energy: -110.758184 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -393.467555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.467555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.970564 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.279 local terms energy: -133.233158 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -38.687 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -379.276450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.276450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.302458 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.052 local terms energy: -123.797183 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -35.116 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -356.476589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.476589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.517855 (E_RNA) where: Base-Base interactions energy: -235.208 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.021 local terms energy: -121.288673 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -32.521 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -371.945792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.945792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.114579 (E_RNA) where: Base-Base interactions energy: -247.196 where: short stacking energy: -123.469 Base-Backbone interact. energy: 1.451 local terms energy: -126.369266 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -368.761510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.761510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962538 (E_RNA) where: Base-Base interactions energy: -240.894 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.412 local terms energy: -127.656600 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -352.790479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.790479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.882898 (E_RNA) where: Base-Base interactions energy: -230.368 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.165 local terms energy: -122.349132 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -30.552 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -351.005211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.005211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.227749 (E_RNA) where: Base-Base interactions energy: -227.231 where: short stacking energy: -115.506 Base-Backbone interact. energy: -0.072 local terms energy: -123.925061 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.334 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: 338 Temperature: 1.250000 Total energy: -311.894362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.894362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.328926 (E_RNA) where: Base-Base interactions energy: -215.007 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.177 local terms energy: -97.144749 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -24.297 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -325.119615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.119615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.455286 (E_RNA) where: Base-Base interactions energy: -208.700 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.138 local terms energy: -117.617928 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -310.390646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.390646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.900777 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.947 local terms energy: -105.407867 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -387.238796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.238796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.674032 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.086 local terms energy: -131.830642 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -384.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975756 (E_RNA) where: Base-Base interactions energy: -255.857 where: short stacking energy: -129.595 Base-Backbone interact. energy: -0.289 local terms energy: -128.829943 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -33.745 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: 339 Temperature: 1.000000 Total energy: -355.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.600815 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.699 local terms energy: -124.905489 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -34.732 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -372.551482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.759548 (E_RNA) where: Base-Base interactions energy: -244.208 where: short stacking energy: -122.408 Base-Backbone interact. energy: 0.680 local terms energy: -129.231653 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -36.601 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -356.955953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.955953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.159327 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.313 local terms energy: -118.048424 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.898 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: 339 Temperature: 1.150000 Total energy: -360.249164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.249164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.716777 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.546 local terms energy: -124.530860 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -34.638 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -339.707065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.707065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.829364 (E_RNA) where: Base-Base interactions energy: -227.816 where: short stacking energy: -111.659 Base-Backbone interact. energy: 0.826 local terms energy: -112.839273 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -32.012 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: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -333.508365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.508365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.632261 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.420 local terms energy: -107.367526 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -30.289 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -307.609762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.609762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987484 (E_RNA) where: Base-Base interactions energy: -209.220 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.073 local terms energy: -98.695102 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -304.736884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.736884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.760693 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -104.179 Base-Backbone interact. energy: -1.044 local terms energy: -91.371847 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -24.546 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -384.992471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.992471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.049058 (E_RNA) where: Base-Base interactions energy: -260.386 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.046 local terms energy: -124.617075 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -34.607 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -385.540849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.540849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709711 (E_RNA) where: Base-Base interactions energy: -256.854 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.960 local terms energy: -127.895377 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -372.065181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.065181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.480816 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.165 local terms energy: -125.697130 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -34.390 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -349.355998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.355998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.364466 (E_RNA) where: Base-Base interactions energy: -223.506 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.073 local terms energy: -126.785312 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -354.327357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.327357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.611570 (E_RNA) where: Base-Base interactions energy: -240.859 where: short stacking energy: -120.457 Base-Backbone interact. energy: -1.025 local terms energy: -112.726925 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -32.309 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -355.122100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.215052 (E_RNA) where: Base-Base interactions energy: -230.598 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.901 local terms energy: -123.715670 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -31.033 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -335.444637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691220 (E_RNA) where: Base-Base interactions energy: -235.877 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.471 local terms energy: -99.342668 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -28.926 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -317.201519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.201519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.273637 (E_RNA) where: Base-Base interactions energy: -216.043 where: short stacking energy: -96.532 Base-Backbone interact. energy: -1.630 local terms energy: -99.600555 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -23.803 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -319.274389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.274389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.559321 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.149 local terms energy: -100.857711 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -29.112 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -316.159192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.159192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.510117 (E_RNA) where: Base-Base interactions energy: -216.087 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.047 local terms energy: -100.376849 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -31.039 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: 341 Temperature: 0.900000 Total energy: -401.974244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.994014 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -135.758 Base-Backbone interact. energy: -0.595 local terms energy: -139.911508 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -40.954 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -380.387009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.387009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.674181 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.299 local terms energy: -125.772895 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -381.221283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400104 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -123.176 Base-Backbone interact. energy: 1.526 local terms energy: -130.024264 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.397 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -374.233820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.233820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.828883 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.003 local terms energy: -125.412062 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -368.054207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377447 (E_RNA) where: Base-Base interactions energy: -241.875 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.351 local terms energy: -126.151097 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -34.633 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -356.534623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.534623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.808376 (E_RNA) where: Base-Base interactions energy: -242.744 where: short stacking energy: -119.659 Base-Backbone interact. energy: 1.352 local terms energy: -115.416138 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -347.139856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.139856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.752593 (E_RNA) where: Base-Base interactions energy: -225.635 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.010 local terms energy: -122.106765 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -34.374 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -321.215141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.215141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.630898 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -105.546 Base-Backbone interact. energy: -1.258 local terms energy: -104.346276 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -29.496 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -327.644284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.644284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682897 (E_RNA) where: Base-Base interactions energy: -218.471 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.013 local terms energy: -109.199713 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -33.754 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -315.439600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.560770 (E_RNA) where: Base-Base interactions energy: -210.540 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.088 local terms energy: -104.933336 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -28.528 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: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -396.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.124639 (E_RNA) where: Base-Base interactions energy: -261.967 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.154 local terms energy: -135.003725 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -37.802 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -388.388444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.496177 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.282 local terms energy: -127.614363 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.125 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -372.175319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.320689 (E_RNA) where: Base-Base interactions energy: -248.052 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.572 local terms energy: -123.697465 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -31.695 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -371.771415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868273 (E_RNA) where: Base-Base interactions energy: -250.839 where: short stacking energy: -125.571 Base-Backbone interact. energy: -1.168 local terms energy: -119.861292 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -372.848174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974344 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.072 local terms energy: -123.553831 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -36.739 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: 342 Temperature: 1.150000 Total energy: -353.037012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.037012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.081765 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.094 local terms energy: -121.459342 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.067 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -345.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.713039 (E_RNA) where: Base-Base interactions energy: -234.837 where: short stacking energy: -122.058 Base-Backbone interact. energy: 0.256 local terms energy: -112.132026 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -331.942960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.162337 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -105.968 Base-Backbone interact. energy: 1.043 local terms energy: -113.686789 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -31.768 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -323.407815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.957392 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.789 local terms energy: -113.232688 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -310.510094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.510094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.574215 (E_RNA) where: Base-Base interactions energy: -214.334 where: short stacking energy: -110.353 Base-Backbone interact. energy: -0.109 local terms energy: -96.131060 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -32.402 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -388.675826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.675826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.914711 (E_RNA) where: Base-Base interactions energy: -256.540 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.310 local terms energy: -132.064635 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -381.036324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.140127 (E_RNA) where: Base-Base interactions energy: -253.004 where: short stacking energy: -122.112 Base-Backbone interact. energy: -0.282 local terms energy: -127.854610 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -32.206 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: 343 Temperature: 1.000000 Total energy: -366.844359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.844359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.890258 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.336 local terms energy: -126.716205 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -32.115 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -365.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.071815 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.344 local terms energy: -122.910825 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -31.008 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -350.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.319014 (E_RNA) where: Base-Base interactions energy: -235.834 where: short stacking energy: -121.202 Base-Backbone interact. energy: 0.284 local terms energy: -114.768930 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -31.995 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -352.965091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.965091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.496716 (E_RNA) where: Base-Base interactions energy: -235.445 where: short stacking energy: -117.775 Base-Backbone interact. energy: 0.236 local terms energy: -118.287105 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -36.919 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -325.271755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.271755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.460456 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.638 local terms energy: -107.347263 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -26.418 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -309.202911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.202911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.013318 (E_RNA) where: Base-Base interactions energy: -212.254 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.144 local terms energy: -97.614952 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -311.481615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.481615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.749588 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -107.703 Base-Backbone interact. energy: -1.492 local terms energy: -101.032721 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -30.562 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -295.194000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.194000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.557590 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -91.550 Base-Backbone interact. energy: 0.583 local terms energy: -103.215427 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -29.139 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -378.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.678051 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.049 local terms energy: -125.213460 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -35.379 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: 344 Temperature: 0.950000 Total energy: -378.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.698051 (E_RNA) where: Base-Base interactions energy: -252.235 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.008 local terms energy: -126.454432 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.330 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -370.684066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.782943 (E_RNA) where: Base-Base interactions energy: -249.471 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.306 local terms energy: -121.006555 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -33.921 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -355.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931815 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.204 local terms energy: -117.343603 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.182 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: 344 Temperature: 1.100000 Total energy: -367.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.219701 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -123.853 Base-Backbone interact. energy: -1.076 local terms energy: -128.131674 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -34.737 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: 344 Temperature: 1.150000 Total energy: -362.084804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.084804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213218 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.471 local terms energy: -121.300093 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.087 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -337.884903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.884903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112828 (E_RNA) where: Base-Base interactions energy: -225.243 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.287 local terms energy: -112.582052 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -35.982 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: 344 Temperature: 1.250000 Total energy: -308.099489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.099489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.606827 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.690 local terms energy: -105.537432 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -25.069 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -314.252919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.252919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.753826 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.126 local terms energy: -110.183532 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -30.855 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -276.016906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.016906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.838724 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.178 local terms energy: -85.778885 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -389.048814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.048814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113326 (E_RNA) where: Base-Base interactions energy: -260.896 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.473 local terms energy: -127.744233 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -396.758755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.758755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.776018 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.035 local terms energy: -135.602992 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.937 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -376.474675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024631 (E_RNA) where: Base-Base interactions energy: -250.449 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.246 local terms energy: -126.329320 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -372.742967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.934689 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.983 local terms energy: -118.683852 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.619 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -361.999900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.999900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.098530 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.210 local terms energy: -120.888624 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -33.495 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -362.123981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.286189 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.462 local terms energy: -121.410561 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.543 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -325.413331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.648497 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -100.586 Base-Backbone interact. energy: -0.134 local terms energy: -106.362611 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -25.170 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -320.038189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753588 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.645 local terms energy: -107.128019 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -317.072855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.418210 (E_RNA) where: Base-Base interactions energy: -213.830 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.822 local terms energy: -102.766374 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -24.314 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -305.774872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.774872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.088776 (E_RNA) where: Base-Base interactions energy: -195.785 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.394 local terms energy: -109.910128 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -23.945 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -393.818912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.818912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.049697 (E_RNA) where: Base-Base interactions energy: -259.561 where: short stacking energy: -134.391 Base-Backbone interact. energy: 1.182 local terms energy: -135.670423 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -39.210 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: 346 Temperature: 0.950000 Total energy: -401.004022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.004022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055655 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.313 local terms energy: -134.516903 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.978 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -376.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179630 (E_RNA) where: Base-Base interactions energy: -245.449 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.073 local terms energy: -130.656903 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.528 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -364.353548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.353548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.427408 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -118.141 Base-Backbone interact. energy: -1.821 local terms energy: -123.946946 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -34.065 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -368.338581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.338581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.740441 (E_RNA) where: Base-Base interactions energy: -244.471 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.634 local terms energy: -123.635474 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -40.241 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -351.661598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.661598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.869516 (E_RNA) where: Base-Base interactions energy: -234.825 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.117 local terms energy: -116.926855 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.607 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: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -331.111152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.111152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.345609 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.317 local terms energy: -114.834002 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.181 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -320.990460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.990460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.310260 (E_RNA) where: Base-Base interactions energy: -219.964 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.799 local terms energy: -100.546375 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -29.127 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -314.242985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.242985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.798734 (E_RNA) where: Base-Base interactions energy: -207.328 where: short stacking energy: -97.687 Base-Backbone interact. energy: -1.639 local terms energy: -105.831632 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -312.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.818614 (E_RNA) where: Base-Base interactions energy: -203.109 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.931 local terms energy: -108.778639 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -28.714 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -402.522127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.522127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.541898 (E_RNA) where: Base-Base interactions energy: -271.815 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.300 local terms energy: -130.426617 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -40.092 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -385.760826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.760826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.809164 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.042 local terms energy: -136.665240 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -36.490 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -388.347672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.355914 (E_RNA) where: Base-Base interactions energy: -253.642 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.034 local terms energy: -134.679706 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.373 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -376.174724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.174724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.174724 (E_RNA) where: Base-Base interactions energy: -243.432 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.051 local terms energy: -132.691364 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -36.437 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -348.729451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.729451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.845500 (E_RNA) where: Base-Base interactions energy: -236.938 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.717 local terms energy: -111.190850 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -33.606 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -350.671646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.671646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.976792 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -123.457 Base-Backbone interact. energy: 1.503 local terms energy: -113.649596 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -37.811 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -344.352857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.352857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560663 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.113 local terms energy: -120.674340 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -31.625 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -329.279700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.306292 (E_RNA) where: Base-Base interactions energy: -220.427 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.987 local terms energy: -107.892272 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -31.621 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -298.199457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.199457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.028467 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.035 local terms energy: -106.704775 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -296.084832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.084832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.075184 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -96.459 Base-Backbone interact. energy: 0.604 local terms energy: -100.909236 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -22.324 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -396.337767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.337767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508921 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.942 local terms energy: -135.868032 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.398 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -390.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.635220 (E_RNA) where: Base-Base interactions energy: -259.602 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.125 local terms energy: -130.907843 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -35.205 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: 348 Temperature: 1.000000 Total energy: -380.762697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.762697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.005517 (E_RNA) where: Base-Base interactions energy: -256.321 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.317 local terms energy: -124.367397 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.647 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -373.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.098012 (E_RNA) where: Base-Base interactions energy: -247.871 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.777 local terms energy: -125.450554 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -32.950 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -358.494621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.494621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848708 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.767 local terms energy: -122.367495 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -37.091 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -332.824905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.824905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.011476 (E_RNA) where: Base-Base interactions energy: -213.719 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.061 local terms energy: -119.231954 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -31.003 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -327.570027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.570027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.960427 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.136 local terms energy: -116.952128 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -27.912 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -330.979853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.979853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.374660 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -116.439 Base-Backbone interact. energy: -2.117 local terms energy: -110.991304 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -33.869 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -328.828010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.828010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.145560 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.746 local terms energy: -105.945749 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -30.391 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -311.449522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.449522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.705439 (E_RNA) where: Base-Base interactions energy: -204.806 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.710 local terms energy: -106.189612 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -33.140 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -401.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.813506 (E_RNA) where: Base-Base interactions energy: -264.515 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.885 local terms energy: -136.413908 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.571 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -391.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.134248 (E_RNA) where: Base-Base interactions energy: -261.528 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.633 local terms energy: -128.972581 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -35.905 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: 349 Temperature: 1.000000 Total energy: -383.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.927807 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -128.357 Base-Backbone interact. energy: -2.526 local terms energy: -130.753127 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -36.792 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -355.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.146986 (E_RNA) where: Base-Base interactions energy: -231.689 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.012 local terms energy: -124.446010 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.707 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -362.992429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.992429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.473849 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -112.847 Base-Backbone interact. energy: 0.035 local terms energy: -127.537135 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -348.739276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.739276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.908598 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.050 local terms energy: -118.127323 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.859 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -333.560169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.673452 (E_RNA) where: Base-Base interactions energy: -221.144 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.351 local terms energy: -112.178051 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.424 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -325.861772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.861772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.193257 (E_RNA) where: Base-Base interactions energy: -213.747 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.002 local terms energy: -112.443745 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -307.277851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.277851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048939 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -101.157 Base-Backbone interact. energy: 0.543 local terms energy: -96.181524 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -315.416804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.416804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.283639 (E_RNA) where: Base-Base interactions energy: -213.732 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.437 local terms energy: -102.115213 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -398.265437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.265437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.473260 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.045 local terms energy: -136.480983 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -382.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.202251 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.296 local terms energy: -126.660310 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -33.252 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -369.565900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.565900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.765636 (E_RNA) where: Base-Base interactions energy: -245.809 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.020 local terms energy: -123.935968 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.923 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -371.487666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.487666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601601 (E_RNA) where: Base-Base interactions energy: -242.450 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.766 local terms energy: -128.385970 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -36.554 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -349.238992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.238992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.394972 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -108.172 Base-Backbone interact. energy: -0.408 local terms energy: -113.232814 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -31.023 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -341.582454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.582454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895154 (E_RNA) where: Base-Base interactions energy: -215.894 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.736 local terms energy: -125.265144 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -34.925 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -333.776104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999301 (E_RNA) where: Base-Base interactions energy: -214.615 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.276 local terms energy: -119.108637 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -28.318 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: 350 Temperature: 1.250000 Total energy: -321.315125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.724514 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -104.028 Base-Backbone interact. energy: 0.626 local terms energy: -105.633412 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -319.995772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.213575 (E_RNA) where: Base-Base interactions energy: -206.215 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.452 local terms energy: -113.546855 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -27.537 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -300.154307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.575242 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -87.907 Base-Backbone interact. energy: 0.137 local terms energy: -99.043914 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -21.754 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: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -400.453287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.453287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.464862 (E_RNA) where: Base-Base interactions energy: -269.242 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.744 local terms energy: -130.479421 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.180 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -398.074084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.074084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.197814 (E_RNA) where: Base-Base interactions energy: -268.262 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.610 local terms energy: -129.326050 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -38.074 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -354.769834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041256 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.277 local terms energy: -119.578760 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.475 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -369.902330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.902330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968361 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.628 local terms energy: -121.281107 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -32.717 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -350.218720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.218720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.306860 (E_RNA) where: Base-Base interactions energy: -227.795 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.031 local terms energy: -122.480426 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -33.780 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -340.599337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.599337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.214647 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -110.588 Base-Backbone interact. energy: -1.148 local terms energy: -127.018378 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -35.389 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -349.190901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.190901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.391272 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.541 local terms energy: -114.340620 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -34.735 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -327.651706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.651706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.839348 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.102 local terms energy: -117.118412 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -29.085 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -327.180274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.180274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.413871 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -106.783 Base-Backbone interact. energy: -0.794 local terms energy: -103.124059 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -32.517 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -314.279362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.279362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360485 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.952 local terms energy: -107.415317 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -23.420 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -400.861877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.861877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.253304 (E_RNA) where: Base-Base interactions energy: -261.843 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.007 local terms energy: -139.402965 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -392.988400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.988400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317139 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.159 local terms energy: -130.795018 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -38.897 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -368.595153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.780134 (E_RNA) where: Base-Base interactions energy: -246.083 where: short stacking energy: -117.887 Base-Backbone interact. energy: 0.280 local terms energy: -122.977066 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.538 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -360.072238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122065 (E_RNA) where: Base-Base interactions energy: -237.697 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.663 local terms energy: -121.762342 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.023 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: 352 Temperature: 1.100000 Total energy: -343.542187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.542187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.190792 (E_RNA) where: Base-Base interactions energy: -225.487 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.099 local terms energy: -118.604784 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -28.460 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -341.570484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.914194 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -107.362 Base-Backbone interact. energy: -0.221 local terms energy: -117.147876 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -346.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.956198 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.086 local terms energy: -121.517324 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -328.860436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.860436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.257859 (E_RNA) where: Base-Base interactions energy: -221.642 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.943 local terms energy: -106.672824 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -309.717580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.717580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.950414 (E_RNA) where: Base-Base interactions energy: -212.618 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.513 local terms energy: -96.819905 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -27.725 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -309.882107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.882107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.308582 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.142 local terms energy: -103.174294 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -401.742994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.742994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820568 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -134.307 Base-Backbone interact. energy: -1.852 local terms energy: -141.771509 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -41.234 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: 353 Temperature: 0.950000 Total energy: -392.723032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.823958 (E_RNA) where: Base-Base interactions energy: -268.904 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.896 local terms energy: -123.023814 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -37.546 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -379.727164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.727164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854539 (E_RNA) where: Base-Base interactions energy: -249.337 where: short stacking energy: -124.764 Base-Backbone interact. energy: 0.822 local terms energy: -131.339417 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.299 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -356.029963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.029963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.177823 (E_RNA) where: Base-Base interactions energy: -236.098 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.033 local terms energy: -120.047077 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -31.448 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -356.586374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.586374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.747764 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.914 local terms energy: -118.737451 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.161 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -356.089983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.089983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.228726 (E_RNA) where: Base-Base interactions energy: -232.170 where: short stacking energy: -115.298 Base-Backbone interact. energy: -1.707 local terms energy: -122.352009 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.821 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -324.977690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.977690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.207551 (E_RNA) where: Base-Base interactions energy: -210.120 where: short stacking energy: -97.527 Base-Backbone interact. energy: -1.660 local terms energy: -113.427075 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -27.871 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -327.835991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.835991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.920463 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.101 local terms energy: -111.006631 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -30.450 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -305.929223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.929223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.453627 (E_RNA) where: Base-Base interactions energy: -201.568 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.163 local terms energy: -104.722265 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -26.142 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -315.373555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.373555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.524906 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.515 local terms energy: -95.535112 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.136 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -400.114436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.114436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.373322 (E_RNA) where: Base-Base interactions energy: -262.623 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.151 local terms energy: -137.598878 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -37.461 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -388.504176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.504176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.839891 (E_RNA) where: Base-Base interactions energy: -261.018 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.008 local terms energy: -127.813965 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -368.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.499506 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.107 local terms energy: -123.372878 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -36.350 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -371.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.481657 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.057 local terms energy: -136.795133 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.772 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -345.292438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.384877 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -114.335 Base-Backbone interact. energy: -1.112 local terms energy: -119.049308 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -31.273 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -333.541515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.677057 (E_RNA) where: Base-Base interactions energy: -222.138 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.033 local terms energy: -111.505389 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -27.952 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -326.634011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.634011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.273939 (E_RNA) where: Base-Base interactions energy: -219.466 where: short stacking energy: -108.160 Base-Backbone interact. energy: 1.511 local terms energy: -109.318600 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -308.141082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.141082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.523446 (E_RNA) where: Base-Base interactions energy: -198.084 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.065 local terms energy: -110.374499 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -26.507 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -343.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.580343 (E_RNA) where: Base-Base interactions energy: -226.308 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.068 local terms energy: -117.204039 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -33.425 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -320.711119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.370447 (E_RNA) where: Base-Base interactions energy: -216.696 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.197 local terms energy: -104.477024 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -28.819 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -397.934487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.934487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.112698 (E_RNA) where: Base-Base interactions energy: -267.570 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.024 local terms energy: -130.518681 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -38.593 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -383.213088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.375551 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -127.449 Base-Backbone interact. energy: -1.056 local terms energy: -124.892814 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -34.966 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: 355 Temperature: 1.000000 Total energy: -387.403786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.403786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478194 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -124.574 Base-Backbone interact. energy: -1.332 local terms energy: -124.441536 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -35.681 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -358.811754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.811754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814686 (E_RNA) where: Base-Base interactions energy: -241.704 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.643 local terms energy: -116.467919 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -32.141 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -351.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442749 (E_RNA) where: Base-Base interactions energy: -232.113 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.386 local terms energy: -118.944156 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -31.876 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -335.807146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.807146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897234 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -119.501 Base-Backbone interact. energy: 0.211 local terms energy: -108.281066 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -27.964 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -339.613942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.613942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.723920 (E_RNA) where: Base-Base interactions energy: -230.106 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.188 local terms energy: -109.429499 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -30.559 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: 355 Temperature: 1.250000 Total energy: -346.359781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.359781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.793941 (E_RNA) where: Base-Base interactions energy: -229.061 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.174 local terms energy: -117.558138 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -31.236 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -321.375357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.375357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703761 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.051 local terms energy: -112.124851 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -26.576 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -333.012668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.012668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.291920 (E_RNA) where: Base-Base interactions energy: -224.980 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.008 local terms energy: -108.303858 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -34.639 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -387.135033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.182023 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -135.027 Base-Backbone interact. energy: 1.890 local terms energy: -123.622112 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -38.757 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -387.105493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.123708 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.057 local terms energy: -133.326375 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -37.253 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: 356 Temperature: 1.000000 Total energy: -371.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.802858 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.010 local terms energy: -135.452573 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -36.453 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -370.975631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.975631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276485 (E_RNA) where: Base-Base interactions energy: -239.206 where: short stacking energy: -113.477 Base-Backbone interact. energy: -0.013 local terms energy: -132.057765 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -35.638 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -349.067080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.067080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.235739 (E_RNA) where: Base-Base interactions energy: -226.212 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.668 local terms energy: -122.355967 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -29.871 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -359.047850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.202407 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -116.387 Base-Backbone interact. energy: 0.298 local terms energy: -123.570312 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -33.750 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -331.889929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.097453 (E_RNA) where: Base-Base interactions energy: -230.271 where: short stacking energy: -109.964 Base-Backbone interact. energy: -0.578 local terms energy: -101.248545 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -27.725 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -329.317270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.317270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.497627 (E_RNA) where: Base-Base interactions energy: -209.817 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.182 local terms energy: -119.498717 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.644 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -321.270075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.270075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.368919 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.784 local terms energy: -101.724859 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -30.475 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -319.332104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556045 (E_RNA) where: Base-Base interactions energy: -215.033 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.659 local terms energy: -103.863983 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -33.718 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -398.259102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.358650 (E_RNA) where: Base-Base interactions energy: -261.732 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.008 local terms energy: -136.618446 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -37.980 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -382.979732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.979732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.044681 (E_RNA) where: Base-Base interactions energy: -250.764 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.112 local terms energy: -132.169064 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -35.824 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -385.614150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795717 (E_RNA) where: Base-Base interactions energy: -259.885 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.242 local terms energy: -125.669041 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -34.085 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -362.310206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.310206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.348014 (E_RNA) where: Base-Base interactions energy: -244.761 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.282 local terms energy: -117.304700 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -33.394 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -344.986945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.986945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.652265 (E_RNA) where: Base-Base interactions energy: -225.605 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.259 local terms energy: -119.788884 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -336.348548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.600893 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -105.257 Base-Backbone interact. energy: -1.220 local terms energy: -121.508000 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -27.063 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -335.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.586954 (E_RNA) where: Base-Base interactions energy: -230.250 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.227 local terms energy: -105.109977 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -24.055 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -322.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171398 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.722 local terms energy: -103.266523 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -328.618018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.618018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.760055 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -110.323 Base-Backbone interact. energy: -0.002 local terms energy: -115.498409 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -35.077 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: 357 Temperature: 1.350000 Total energy: -311.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226297 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.200 local terms energy: -106.477034 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -395.270594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.504607 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.026 local terms energy: -137.921115 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -37.038 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: 358 Temperature: 0.950000 Total energy: -383.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799538 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.138 local terms energy: -131.371378 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -387.816405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.816405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.955404 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.241 local terms energy: -130.698990 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -368.605995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.605995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791751 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -119.810 Base-Backbone interact. energy: 1.078 local terms energy: -122.964411 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -33.300 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: 358 Temperature: 1.100000 Total energy: -352.121775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.121775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.296020 (E_RNA) where: Base-Base interactions energy: -238.141 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.023 local terms energy: -114.131945 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -331.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915148 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -105.270 Base-Backbone interact. energy: 2.757 local terms energy: -112.459018 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -31.552 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: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -326.505323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981517 (E_RNA) where: Base-Base interactions energy: -221.369 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.005 local terms energy: -105.607515 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -326.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245555 (E_RNA) where: Base-Base interactions energy: -206.235 where: short stacking energy: -108.887 Base-Backbone interact. energy: -0.785 local terms energy: -120.225402 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -314.483053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809679 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.718 local terms energy: -99.153041 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -28.562 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -316.854117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.854117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.003123 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.123 local terms energy: -101.995548 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -29.452 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -405.702395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.702395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.906155 (E_RNA) where: Base-Base interactions energy: -273.713 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.031 local terms energy: -132.162842 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -39.928 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -377.873649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.873649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922028 (E_RNA) where: Base-Base interactions energy: -250.093 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.310 local terms energy: -127.519932 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -34.090 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -382.338681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404683 (E_RNA) where: Base-Base interactions energy: -254.111 where: short stacking energy: -129.700 Base-Backbone interact. energy: -0.439 local terms energy: -127.854980 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -369.537792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.589435 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.226 local terms energy: -130.932167 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.078 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -352.841701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.841701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.307573 (E_RNA) where: Base-Base interactions energy: -235.414 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.108 local terms energy: -117.785318 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -33.767 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -350.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.430657 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.520 local terms energy: -119.700596 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -325.759736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.759736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.806611 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -99.910 Base-Backbone interact. energy: 0.231 local terms energy: -106.506291 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -27.912 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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -320.068655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.300920 (E_RNA) where: Base-Base interactions energy: -221.750 where: short stacking energy: -115.232 Base-Backbone interact. energy: -1.021 local terms energy: -97.530365 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -29.686 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: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -336.430465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.430465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686667 (E_RNA) where: Base-Base interactions energy: -227.056 where: short stacking energy: -106.440 Base-Backbone interact. energy: 1.784 local terms energy: -111.414704 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -30.120 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -312.708814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.708814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.058096 (E_RNA) where: Base-Base interactions energy: -202.330 where: short stacking energy: -85.423 Base-Backbone interact. energy: 0.245 local terms energy: -110.973272 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -25.929 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -392.659296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.659296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.698365 (E_RNA) where: Base-Base interactions energy: -259.926 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.636 local terms energy: -132.136416 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -39.457 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: 360 Temperature: 0.950000 Total energy: -384.236716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523194 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.056 local terms energy: -130.839379 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -388.257048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.257048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.425726 (E_RNA) where: Base-Base interactions energy: -254.396 where: short stacking energy: -129.454 Base-Backbone interact. energy: -1.105 local terms energy: -132.924682 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -37.097 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: 360 Temperature: 1.050000 Total energy: -365.578727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.578727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.789677 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.405 local terms energy: -121.185896 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -37.294 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -349.860363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.860363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.237497 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.013 local terms energy: -117.469351 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -347.702978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.702978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915084 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.302 local terms energy: -120.688836 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -339.635739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.635739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965026 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -108.247 Base-Backbone interact. energy: 0.602 local terms energy: -103.473219 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -30.154 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -319.315048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.315048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.828166 (E_RNA) where: Base-Base interactions energy: -212.132 where: short stacking energy: -97.808 Base-Backbone interact. energy: -1.021 local terms energy: -106.674964 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -28.450 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -317.030187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.396289 (E_RNA) where: Base-Base interactions energy: -213.601 where: short stacking energy: -102.861 Base-Backbone interact. energy: 0.927 local terms energy: -104.721699 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -29.535 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -309.095658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.095658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710853 (E_RNA) where: Base-Base interactions energy: -209.450 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.007 local terms energy: -100.253857 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -33.067 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -382.470487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.470487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.549035 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.045 local terms energy: -134.287237 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.613 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -378.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.735930 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.549 local terms energy: -128.367768 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -36.838 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -385.238459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.238459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.516743 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.291 local terms energy: -133.184163 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.846 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -368.974173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.215008 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.024 local terms energy: -129.354533 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -34.098 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -366.870590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.870590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880536 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.094 local terms energy: -123.433679 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -35.028 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -349.179674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.179674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.506242 (E_RNA) where: Base-Base interactions energy: -227.061 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.746 local terms energy: -121.699888 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -347.653560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.809272 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -113.092 Base-Backbone interact. energy: 1.115 local terms energy: -125.347863 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -32.750 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -336.127362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.127362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.219471 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.092 local terms energy: -107.157603 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.714 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -308.798415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.464821 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.156 local terms energy: -104.892610 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -317.024171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.024171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542293 (E_RNA) where: Base-Base interactions energy: -212.108 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.016 local terms energy: -105.417762 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -395.237262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.237262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260510 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.672 local terms energy: -133.276957 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -38.706 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -400.776310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.776310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.917894 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -138.987 Base-Backbone interact. energy: 0.141 local terms energy: -132.121012 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -376.193712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.193712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.245819 (E_RNA) where: Base-Base interactions energy: -253.273 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.683 local terms energy: -122.289261 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -36.888 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -363.003338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.003338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.028785 (E_RNA) where: Base-Base interactions energy: -235.576 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.130 local terms energy: -127.322556 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -34.121 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -365.757204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.757204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.864859 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.176 local terms energy: -119.251444 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -35.588 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -341.142392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.183091 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.067 local terms energy: -108.716861 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -32.264 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -337.340322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.340322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501292 (E_RNA) where: Base-Base interactions energy: -212.932 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.246 local terms energy: -124.322437 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -27.388 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: 362 Temperature: 1.250000 Total energy: -317.402440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.402440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.804170 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.140 local terms energy: -109.610464 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -26.754 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -307.199062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.199062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.559191 (E_RNA) where: Base-Base interactions energy: -212.620 where: short stacking energy: -100.106 Base-Backbone interact. energy: 4.273 local terms energy: -99.212432 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -26.618 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -327.075025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.075025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.293053 (E_RNA) where: Base-Base interactions energy: -219.913 where: short stacking energy: -99.544 Base-Backbone interact. energy: -1.250 local terms energy: -106.130172 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -30.496 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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -401.126823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.126823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305339 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.666 local terms energy: -137.525693 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.213 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -384.673069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.777639 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -123.701 Base-Backbone interact. energy: -1.483 local terms energy: -125.014102 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.023 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: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -384.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.548205 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -131.380 Base-Backbone interact. energy: -1.189 local terms energy: -130.774183 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.004 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -369.060274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.060274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.249796 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.291 local terms energy: -120.043676 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -29.423 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -367.728344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.899390 (E_RNA) where: Base-Base interactions energy: -246.034 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.010 local terms energy: -121.855506 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.391 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -345.509878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.646021 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -117.041 Base-Backbone interact. energy: 1.913 local terms energy: -114.682956 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -30.850 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -344.180998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.180998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.336979 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.534 local terms energy: -113.052135 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -30.121 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: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -329.353987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.353987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.755224 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.298 local terms energy: -100.349994 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -25.145 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -329.150609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.150609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.454245 (E_RNA) where: Base-Base interactions energy: -216.650 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.391 local terms energy: -112.412534 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -305.645589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.645589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913494 (E_RNA) where: Base-Base interactions energy: -198.551 where: short stacking energy: -99.155 Base-Backbone interact. energy: -1.018 local terms energy: -106.344768 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -25.330 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.141618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.141618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247611 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.043 local terms energy: -131.255382 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -40.072 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -381.983528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.158352 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.223 local terms energy: -129.472631 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -38.026 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -374.974687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.187043 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -118.560 Base-Backbone interact. energy: -1.564 local terms energy: -126.497864 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -373.150890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.399229 (E_RNA) where: Base-Base interactions energy: -246.405 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.413 local terms energy: -126.581680 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -39.713 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -369.459662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.574653 (E_RNA) where: Base-Base interactions energy: -240.021 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.296 local terms energy: -129.257975 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -362.592313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.592313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.635792 (E_RNA) where: Base-Base interactions energy: -237.634 where: short stacking energy: -116.906 Base-Backbone interact. energy: -2.260 local terms energy: -122.742298 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -30.711 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: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -337.741781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.741781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.778555 (E_RNA) where: Base-Base interactions energy: -230.039 where: short stacking energy: -112.671 Base-Backbone interact. energy: -1.478 local terms energy: -107.261639 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -325.598328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.598328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.275920 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -99.465 Base-Backbone interact. energy: -1.056 local terms energy: -108.833051 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -329.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.627339 (E_RNA) where: Base-Base interactions energy: -216.739 where: short stacking energy: -109.757 Base-Backbone interact. energy: 0.197 local terms energy: -113.085668 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -307.823543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.109741 (E_RNA) where: Base-Base interactions energy: -208.608 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.275 local terms energy: -99.227439 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.370 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -386.418860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.554697 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.335 local terms energy: -126.845410 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -394.446873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.534895 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.209 local terms energy: -131.061291 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.601 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: 365 Temperature: 1.000000 Total energy: -373.888781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.888781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.173083 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -121.690 Base-Backbone interact. energy: -2.057 local terms energy: -125.252043 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -35.382 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -370.313492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.313492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414175 (E_RNA) where: Base-Base interactions energy: -247.017 where: short stacking energy: -121.972 Base-Backbone interact. energy: 0.171 local terms energy: -123.567977 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.959 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -342.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764174 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.052 local terms energy: -110.585234 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -350.232414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.288631 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.002 local terms energy: -111.157946 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -33.030 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -328.609938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.609938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.734892 (E_RNA) where: Base-Base interactions energy: -206.972 where: short stacking energy: -100.758 Base-Backbone interact. energy: -1.391 local terms energy: -120.371612 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -28.434 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -328.216448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.216448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.909609 (E_RNA) where: Base-Base interactions energy: -221.970 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.004 local terms energy: -106.934801 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -29.441 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -323.214393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.030210 (E_RNA) where: Base-Base interactions energy: -207.259 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.047 local terms energy: -116.724108 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -317.817895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.817895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.826783 (E_RNA) where: Base-Base interactions energy: -214.218 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.634 local terms energy: -102.974669 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -30.852 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -400.197639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.197639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.480608 (E_RNA) where: Base-Base interactions energy: -262.537 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.088 local terms energy: -137.855534 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -385.895712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.910727 (E_RNA) where: Base-Base interactions energy: -258.268 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.011 local terms energy: -127.631729 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -36.963 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -384.730723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.730723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814333 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.630 local terms energy: -128.444387 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -34.796 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -373.176739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.203838 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -131.441 Base-Backbone interact. energy: 0.115 local terms energy: -126.770280 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -38.977 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -356.842926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.842926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.038268 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -115.497 Base-Backbone interact. energy: -0.102 local terms energy: -118.178171 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -338.310100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.310100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.723382 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.332 local terms energy: -106.553800 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -33.491 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -326.016688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.016688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.255641 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.661 local terms energy: -112.862475 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -25.066 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -341.446697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.704035 (E_RNA) where: Base-Base interactions energy: -227.000 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.035 local terms energy: -114.669661 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -27.570 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -309.330383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.667654 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.305 local terms energy: -101.091036 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -25.751 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -315.969127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.969127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.346127 (E_RNA) where: Base-Base interactions energy: -214.051 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.300 local terms energy: -101.994596 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -30.020 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -407.155454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.155454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.238748 (E_RNA) where: Base-Base interactions energy: -270.885 where: short stacking energy: -137.511 Base-Backbone interact. energy: -1.210 local terms energy: -135.143245 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -37.694 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: 367 Temperature: 0.950000 Total energy: -394.678905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.678905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.873149 (E_RNA) where: Base-Base interactions energy: -255.833 where: short stacking energy: -134.113 Base-Backbone interact. energy: -2.098 local terms energy: -136.942866 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -365.178383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.178383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.232253 (E_RNA) where: Base-Base interactions energy: -233.333 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.083 local terms energy: -131.816187 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -34.536 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -363.326968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.326968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.525503 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.078 local terms energy: -117.497031 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -33.175 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -347.032219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255281 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.349 local terms energy: -119.729966 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -30.136 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -331.138400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.724850 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.867 local terms energy: -117.837975 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -31.589 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -339.340941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.696955 (E_RNA) where: Base-Base interactions energy: -235.423 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.235 local terms energy: -104.038859 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -34.782 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -312.350996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.350996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.845322 (E_RNA) where: Base-Base interactions energy: -210.284 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.089 local terms energy: -102.471463 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -26.504 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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -300.912956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.912956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149028 (E_RNA) where: Base-Base interactions energy: -199.241 where: short stacking energy: -96.867 Base-Backbone interact. energy: 0.788 local terms energy: -102.696010 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -26.592 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -309.575109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.575109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.808199 (E_RNA) where: Base-Base interactions energy: -214.223 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.271 local terms energy: -95.314132 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -24.724 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -388.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097622 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.066 local terms energy: -129.518289 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -34.277 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -393.355908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.355908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.391252 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.620 local terms energy: -129.060236 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -36.673 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -371.234626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.234626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692167 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.003 local terms energy: -120.286635 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -374.360350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682780 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.282 local terms energy: -134.072432 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -349.622568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.622568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797435 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -111.207 Base-Backbone interact. energy: -1.340 local terms energy: -110.308223 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -31.931 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -343.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.691000 (E_RNA) where: Base-Base interactions energy: -237.979 where: short stacking energy: -117.332 Base-Backbone interact. energy: 1.110 local terms energy: -106.821614 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -31.602 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: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -325.233389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.233389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.532928 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.839 local terms energy: -113.917554 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -332.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.552941 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -109.264 Base-Backbone interact. energy: 0.320 local terms energy: -112.608313 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -28.302 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: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -312.642851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.901525 (E_RNA) where: Base-Base interactions energy: -203.670 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.535 local terms energy: -108.696583 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -28.436 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -310.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.883813 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -95.331 Base-Backbone interact. energy: -0.519 local terms energy: -97.881018 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -28.020 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: 369 Temperature: 0.900000 Total energy: -393.768398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.768398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.915852 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -132.362 Base-Backbone interact. energy: 0.431 local terms energy: -132.847236 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -392.409133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.409133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.538249 (E_RNA) where: Base-Base interactions energy: -256.997 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.418 local terms energy: -135.123575 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -42.030 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -356.629196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.629196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.109082 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.253 local terms energy: -119.632432 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -365.698720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.757069 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.184 local terms energy: -123.993488 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -36.437 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -359.970072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.970072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.078823 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.074 local terms energy: -124.452098 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -33.586 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -325.075000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.075000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.511692 (E_RNA) where: Base-Base interactions energy: -214.053 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.230 local terms energy: -111.229225 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -26.061 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: 369 Temperature: 1.200000 Total energy: -335.499456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.499456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.203582 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -114.952 Base-Backbone interact. energy: 1.675 local terms energy: -111.726555 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -325.221507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.221507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.391382 (E_RNA) where: Base-Base interactions energy: -212.994 where: short stacking energy: -101.686 Base-Backbone interact. energy: -1.290 local terms energy: -111.107131 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -25.417 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -312.632044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.632044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.088378 (E_RNA) where: Base-Base interactions energy: -205.987 where: short stacking energy: -103.290 Base-Backbone interact. energy: -1.025 local terms energy: -106.076462 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -30.525 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -311.586714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.586714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975739 (E_RNA) where: Base-Base interactions energy: -205.404 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.408 local terms energy: -106.163615 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -31.303 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: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -402.487097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.487097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.515268 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.549 local terms energy: -134.626338 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.195 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -391.395143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.650383 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.039 local terms energy: -127.940375 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -358.739796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.739796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024137 (E_RNA) where: Base-Base interactions energy: -247.987 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.162 local terms energy: -110.874548 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -29.884 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -362.126015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.126015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.230939 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.073 local terms energy: -114.900956 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -364.553351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.553351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.862969 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.419 local terms energy: -121.248055 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -36.514 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -333.844593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053068 (E_RNA) where: Base-Base interactions energy: -224.362 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.542 local terms energy: -109.149409 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -28.172 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -321.130973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.130973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.587372 (E_RNA) where: Base-Base interactions energy: -207.906 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.082 local terms energy: -113.598543 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -26.719 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -325.446065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.446065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.886625 (E_RNA) where: Base-Base interactions energy: -220.653 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.051 local terms energy: -105.182539 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -35.331 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: 370 Temperature: 1.300000 Total energy: -309.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.236325 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -99.623 Base-Backbone interact. energy: -1.212 local terms energy: -107.149522 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.085 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -311.438757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.438757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.989898 (E_RNA) where: Base-Base interactions energy: -211.425 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.040 local terms energy: -100.525309 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -31.271 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -396.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.349534 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.002 local terms energy: -135.596108 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -386.840461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.840461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.873316 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -123.448 Base-Backbone interact. energy: 0.997 local terms energy: -128.234174 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -36.718 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: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -380.943629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.943629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.992721 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.805 local terms energy: -123.881494 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.018 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -353.406667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.685686 (E_RNA) where: Base-Base interactions energy: -232.377 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.843 local terms energy: -120.465747 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -349.873795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.873795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082364 (E_RNA) where: Base-Base interactions energy: -232.309 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.441 local terms energy: -117.332685 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -30.421 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -354.810263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.810263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.178907 (E_RNA) where: Base-Base interactions energy: -232.450 where: short stacking energy: -120.588 Base-Backbone interact. energy: -1.406 local terms energy: -121.322972 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.298 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -321.032275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.032275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.975087 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.525 local terms energy: -101.747974 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -326.376430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.376430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.631037 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -99.872 Base-Backbone interact. energy: 0.452 local terms energy: -116.958788 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -28.565 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: 371 Temperature: 1.300000 Total energy: -333.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.808617 (E_RNA) where: Base-Base interactions energy: -223.386 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.404 local terms energy: -110.019315 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -32.170 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -330.292689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.292689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.406098 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.140 local terms energy: -111.432362 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -30.065 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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -399.218599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.218599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.414761 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.847 local terms energy: -135.558803 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.873 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -373.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.778153 (E_RNA) where: Base-Base interactions energy: -243.526 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.019 local terms energy: -130.233193 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -375.890014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.890014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.926850 (E_RNA) where: Base-Base interactions energy: -253.399 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.731 local terms energy: -121.797190 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.195 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -371.581124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.581124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.641933 (E_RNA) where: Base-Base interactions energy: -252.087 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.002 local terms energy: -119.553467 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -39.213 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -362.842663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.842663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.287755 (E_RNA) where: Base-Base interactions energy: -240.822 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.019 local terms energy: -122.447469 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.187 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -344.695715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.912437 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.042 local terms energy: -108.369371 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -36.314 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -335.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.132689 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.024 local terms energy: -106.989259 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.233 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -331.923389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.923389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.012617 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.837 local terms energy: -108.788759 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -32.971 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -326.726968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.892912 (E_RNA) where: Base-Base interactions energy: -216.053 where: short stacking energy: -98.560 Base-Backbone interact. energy: -1.342 local terms energy: -109.498063 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -30.864 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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -314.951905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.020439 (E_RNA) where: Base-Base interactions energy: -200.864 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.470 local terms energy: -113.686974 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -30.394 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -400.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.208741 (E_RNA) where: Base-Base interactions energy: -266.201 where: short stacking energy: -133.523 Base-Backbone interact. energy: -1.303 local terms energy: -132.704414 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -36.538 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -384.552763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.552763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807643 (E_RNA) where: Base-Base interactions energy: -250.718 where: short stacking energy: -123.531 Base-Backbone interact. energy: -2.179 local terms energy: -131.910972 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -377.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.209116 (E_RNA) where: Base-Base interactions energy: -260.352 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.019 local terms energy: -116.838216 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.435 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -353.406206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.015379 (E_RNA) where: Base-Base interactions energy: -231.495 where: short stacking energy: -105.035 Base-Backbone interact. energy: -0.291 local terms energy: -122.228921 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -364.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.713319 (E_RNA) where: Base-Base interactions energy: -233.944 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.019 local terms energy: -130.749829 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.584 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -359.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.124881 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.024 local terms energy: -112.551649 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -31.543 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -344.900107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.954297 (E_RNA) where: Base-Base interactions energy: -222.345 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.150 local terms energy: -122.460172 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -33.278 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -348.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.368386 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.791 local terms energy: -112.945892 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -34.924 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -319.068771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.068771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.213001 (E_RNA) where: Base-Base interactions energy: -208.578 where: short stacking energy: -102.885 Base-Backbone interact. energy: -1.185 local terms energy: -109.450546 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -27.616 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -305.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.410521 (E_RNA) where: Base-Base interactions energy: -206.181 where: short stacking energy: -103.165 Base-Backbone interact. energy: 0.690 local terms energy: -99.919503 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -27.055 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -398.976454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.976454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.026851 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -132.774 Base-Backbone interact. energy: -2.008 local terms energy: -132.789394 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.919 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -384.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.383730 (E_RNA) where: Base-Base interactions energy: -253.549 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.290 local terms energy: -130.544913 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -374.931119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.079080 (E_RNA) where: Base-Base interactions energy: -250.511 where: short stacking energy: -118.537 Base-Backbone interact. energy: 1.476 local terms energy: -126.044462 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -33.871 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -381.184483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.184483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.358296 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.464 local terms energy: -124.413993 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -38.591 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -359.835406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.835406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.101228 (E_RNA) where: Base-Base interactions energy: -239.330 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.056 local terms energy: -120.714901 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -359.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253763 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -120.856 Base-Backbone interact. energy: 0.649 local terms energy: -117.267263 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -346.689072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.689072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.776099 (E_RNA) where: Base-Base interactions energy: -229.773 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.109 local terms energy: -116.893739 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -30.279 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -312.279408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.279408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.545596 (E_RNA) where: Base-Base interactions energy: -209.878 where: short stacking energy: -94.112 Base-Backbone interact. energy: 0.138 local terms energy: -102.806347 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -24.546 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -308.896027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.273853 (E_RNA) where: Base-Base interactions energy: -207.413 where: short stacking energy: -98.645 Base-Backbone interact. energy: -1.111 local terms energy: -100.749193 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -306.606655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.098858 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -104.802 Base-Backbone interact. energy: -1.830 local terms energy: -103.732353 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -25.978 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -390.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.013241 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -127.052 Base-Backbone interact. energy: -0.303 local terms energy: -133.388765 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.790 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -372.975273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.975273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.119153 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.317 local terms energy: -124.476075 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -35.793 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: 375 Temperature: 1.000000 Total energy: -370.619774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.619774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.961700 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.255 local terms energy: -128.969388 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -33.830 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -380.647656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.872510 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.578 local terms energy: -127.034710 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.024 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -359.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078627 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.231 local terms energy: -118.768909 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -34.435 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -343.378047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.378047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.458966 (E_RNA) where: Base-Base interactions energy: -221.269 where: short stacking energy: -105.485 Base-Backbone interact. energy: -0.093 local terms energy: -122.097432 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -32.617 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: 375 Temperature: 1.200000 Total energy: -341.977103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.977103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246164 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.198 local terms energy: -110.169669 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -32.361 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -329.830341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.830341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.005238 (E_RNA) where: Base-Base interactions energy: -216.635 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.059 local terms energy: -113.311400 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.615 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -325.910740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.910740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.987283 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.074 local terms energy: -107.548768 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.401 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -312.191342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.191342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694817 (E_RNA) where: Base-Base interactions energy: -206.619 where: short stacking energy: -94.848 Base-Backbone interact. energy: -0.195 local terms energy: -105.880357 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -27.419 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -380.546305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.546305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.574140 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.331 local terms energy: -125.590024 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -33.938 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -382.333391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.333391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.535598 (E_RNA) where: Base-Base interactions energy: -259.792 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.062 local terms energy: -122.682160 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -387.379317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.379317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.432834 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.019 local terms energy: -126.913077 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -38.713 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -371.475719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.475719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631027 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.350 local terms energy: -122.658850 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -34.513 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -377.978624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.536240 (E_RNA) where: Base-Base interactions energy: -244.572 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.824 local terms energy: -133.139469 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -351.953289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.953289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.103344 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.077 local terms energy: -118.975292 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -34.014 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -338.418313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.418313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.593401 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.778 local terms energy: -109.257213 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -29.500 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -320.215454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.215454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.677809 (E_RNA) where: Base-Base interactions energy: -211.396 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.011 local terms energy: -109.271222 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -319.000457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.000457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280052 (E_RNA) where: Base-Base interactions energy: -211.341 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.182 local terms energy: -107.757425 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -28.700 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -308.672543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.672543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.922751 (E_RNA) where: Base-Base interactions energy: -204.008 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.738 local terms energy: -104.176093 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -28.374 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -395.063679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.063679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.277241 (E_RNA) where: Base-Base interactions energy: -258.990 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.297 local terms energy: -135.990595 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -38.010 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -389.732113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.732113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.065084 (E_RNA) where: Base-Base interactions energy: -262.914 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.092 local terms energy: -127.058445 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -39.065 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -391.439236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.439236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701268 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.375 local terms energy: -138.308170 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -373.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040789 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -121.274 Base-Backbone interact. energy: -2.307 local terms energy: -127.743385 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -34.010 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -354.536882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.536882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.793601 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.345 local terms energy: -117.486784 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -36.205 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -340.196476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.196476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688969 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -106.400 Base-Backbone interact. energy: 0.549 local terms energy: -115.221182 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -351.947010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.947010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.001356 (E_RNA) where: Base-Base interactions energy: -231.979 where: short stacking energy: -113.215 Base-Backbone interact. energy: -1.308 local terms energy: -118.714116 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -34.333 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -326.604766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.695715 (E_RNA) where: Base-Base interactions energy: -213.633 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.199 local terms energy: -112.863157 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -29.210 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -314.461589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.461589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.775308 (E_RNA) where: Base-Base interactions energy: -211.504 where: short stacking energy: -96.653 Base-Backbone interact. energy: -1.152 local terms energy: -102.119494 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -26.139 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -309.584492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.584492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.295135 (E_RNA) where: Base-Base interactions energy: -200.725 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.029 local terms energy: -109.541003 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -402.037477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.037477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.896839 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.003 local terms energy: -148.115507 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -384.836930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.080260 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.167 local terms energy: -123.270787 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -383.266031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.266031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368446 (E_RNA) where: Base-Base interactions energy: -254.391 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.327 local terms energy: -128.651084 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -355.354452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.354452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.491381 (E_RNA) where: Base-Base interactions energy: -231.542 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.112 local terms energy: -123.837638 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.313 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -347.830010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.830010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022438 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.476 local terms energy: -118.169722 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -32.212 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -350.684385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.684385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.004852 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.370 local terms energy: -114.285696 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -31.399 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -337.034651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.034651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.578396 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.979 local terms energy: -111.927881 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -29.696 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -323.465717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.002378 (E_RNA) where: Base-Base interactions energy: -209.807 where: short stacking energy: -105.398 Base-Backbone interact. energy: 0.814 local terms energy: -115.008894 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -30.504 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: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -317.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.791210 (E_RNA) where: Base-Base interactions energy: -216.627 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.035 local terms energy: -101.128386 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -28.217 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -318.263436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.862692 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.421 local terms energy: -98.322393 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.315 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -396.271190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.271190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344185 (E_RNA) where: Base-Base interactions energy: -260.863 where: short stacking energy: -131.238 Base-Backbone interact. energy: -1.312 local terms energy: -134.169267 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -37.239 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -383.955497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063328 (E_RNA) where: Base-Base interactions energy: -254.983 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.065 local terms energy: -129.145088 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -37.817 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -380.400417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.400417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663776 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.011 local terms energy: -124.671666 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -347.577621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.577621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.425642 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.274 local terms energy: -121.183366 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -346.360724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.360724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.571386 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.019 local terms energy: -111.578820 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -348.029046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.029046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.237326 (E_RNA) where: Base-Base interactions energy: -223.444 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.216 local terms energy: -124.576655 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -33.885 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -338.807129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.807129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.463585 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -117.712 Base-Backbone interact. energy: 0.280 local terms energy: -110.385517 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.336 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -336.820636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.820636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.948606 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.617 local terms energy: -106.929894 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.335 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -319.190075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.190075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.327545 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -97.587 Base-Backbone interact. energy: -0.475 local terms energy: -102.312825 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -25.080 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: 379 Temperature: 1.350000 Total energy: -313.324407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.324407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347704 (E_RNA) where: Base-Base interactions energy: -215.768 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.090 local terms energy: -97.489550 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -24.939 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -398.563248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.563248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.712017 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -128.956 Base-Backbone interact. energy: 1.124 local terms energy: -135.761500 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -38.896 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: 380 Temperature: 0.950000 Total energy: -398.837800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.837800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.074574 (E_RNA) where: Base-Base interactions energy: -267.919 where: short stacking energy: -134.205 Base-Backbone interact. energy: -1.601 local terms energy: -129.554659 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -37.988 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -347.981354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.208002 (E_RNA) where: Base-Base interactions energy: -228.084 where: short stacking energy: -113.502 Base-Backbone interact. energy: 3.267 local terms energy: -123.391521 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -29.877 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -374.760352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.760352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.876624 (E_RNA) where: Base-Base interactions energy: -251.415 where: short stacking energy: -121.991 Base-Backbone interact. energy: 1.968 local terms energy: -125.428642 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -32.940 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -336.507889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.507889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.200576 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -108.624 Base-Backbone interact. energy: 1.039 local terms energy: -113.052796 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -28.573 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -339.875941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.875941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.184133 (E_RNA) where: Base-Base interactions energy: -219.532 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.215 local terms energy: -120.436985 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -28.326 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -362.009118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.009118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.073082 (E_RNA) where: Base-Base interactions energy: -238.234 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.007 local terms energy: -123.832419 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.037 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -340.831505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.831505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.174133 (E_RNA) where: Base-Base interactions energy: -222.357 where: short stacking energy: -114.512 Base-Backbone interact. energy: -2.845 local terms energy: -115.972368 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -34.448 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -320.217762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.217762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.896349 (E_RNA) where: Base-Base interactions energy: -211.112 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.097 local terms energy: -109.687751 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -303.350476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.350476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016492 (E_RNA) where: Base-Base interactions energy: -201.042 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.608 local terms energy: -102.366223 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -399.503504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.503504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.546722 (E_RNA) where: Base-Base interactions energy: -263.285 where: short stacking energy: -136.316 Base-Backbone interact. energy: -1.295 local terms energy: -134.966170 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.464 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -392.730075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.820598 (E_RNA) where: Base-Base interactions energy: -259.288 where: short stacking energy: -126.756 Base-Backbone interact. energy: 0.857 local terms energy: -134.390331 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -35.000 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -363.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.831281 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.679 local terms energy: -118.926363 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -367.984264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.984264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989637 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.004 local terms energy: -126.496692 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -32.636 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -344.483869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.483869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.048893 (E_RNA) where: Base-Base interactions energy: -218.393 where: short stacking energy: -112.681 Base-Backbone interact. energy: -0.011 local terms energy: -126.644178 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -31.781 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -335.910750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.910750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209050 (E_RNA) where: Base-Base interactions energy: -218.776 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.765 local terms energy: -116.668721 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -33.190 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -346.550266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.094389 (E_RNA) where: Base-Base interactions energy: -223.943 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.100 local terms energy: -123.051506 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -37.790 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -329.275302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.671312 (E_RNA) where: Base-Base interactions energy: -219.480 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.398 local terms energy: -109.792906 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -21.763 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -344.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.647775 (E_RNA) where: Base-Base interactions energy: -225.507 where: short stacking energy: -117.042 Base-Backbone interact. energy: -0.785 local terms energy: -118.356030 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -35.521 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -305.213049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.213049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.265761 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.219 local terms energy: -102.268555 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -22.079 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -403.475946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.475946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.538820 (E_RNA) where: Base-Base interactions energy: -264.583 where: short stacking energy: -140.894 Base-Backbone interact. energy: -3.217 local terms energy: -135.738197 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -40.336 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: 382 Temperature: 0.950000 Total energy: -374.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.514083 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.013 local terms energy: -128.369976 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -34.353 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -373.229122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.229122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.293475 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -117.320 Base-Backbone interact. energy: 0.005 local terms energy: -124.418273 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -34.899 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -352.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.747632 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.037 local terms energy: -116.227746 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -34.107 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -350.995633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.995633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.275533 (E_RNA) where: Base-Base interactions energy: -234.543 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.405 local terms energy: -116.327695 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -354.915095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.915095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.021483 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.360 local terms energy: -118.730883 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -37.261 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -335.653238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.653238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.767651 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.067 local terms energy: -122.933719 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -34.101 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -319.336967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.336967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406132 (E_RNA) where: Base-Base interactions energy: -210.218 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.155 local terms energy: -109.033308 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -28.109 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -324.137881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.238078 (E_RNA) where: Base-Base interactions energy: -219.653 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.364 local terms energy: -104.221212 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -30.600 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -318.745098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.233164 (E_RNA) where: Base-Base interactions energy: -215.728 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.147 local terms energy: -103.359015 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -400.831858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224615 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -136.268 Base-Backbone interact. energy: -0.004 local terms energy: -132.902718 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -381.108349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.108349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.305504 (E_RNA) where: Base-Base interactions energy: -247.216 where: short stacking energy: -116.307 Base-Backbone interact. energy: -2.627 local terms energy: -131.462615 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -34.788 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -390.605136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.605136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.038200 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.005 local terms energy: -133.130315 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -359.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212957 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.694 local terms energy: -122.251942 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.430 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -351.003142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.003142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.308909 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -111.550 Base-Backbone interact. energy: -0.210 local terms energy: -121.428532 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -30.578 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -336.333222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.370419 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.245 local terms energy: -106.791006 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -28.132 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -330.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938194 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.105 local terms energy: -104.130596 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -26.978 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -334.372054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.372054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.664170 (E_RNA) where: Base-Base interactions energy: -219.971 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.153 local terms energy: -114.540543 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -31.449 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -336.389300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.553091 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.027 local terms energy: -113.082939 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -30.748 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -333.998064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291258 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -110.811 Base-Backbone interact. energy: 0.285 local terms energy: -109.175436 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -395.236599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440596 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.214 local terms energy: -131.682434 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.487 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -389.291575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.291575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.452927 (E_RNA) where: Base-Base interactions energy: -263.322 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.006 local terms energy: -126.124924 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -39.880 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -382.332862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.332862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.449307 (E_RNA) where: Base-Base interactions energy: -258.174 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.001 local terms energy: -124.274247 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -35.710 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -376.663120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.663120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723271 (E_RNA) where: Base-Base interactions energy: -250.564 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.051 local terms energy: -126.107627 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -34.812 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -380.757703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.757703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.816277 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -124.690 Base-Backbone interact. energy: -0.028 local terms energy: -123.754103 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -37.379 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: 384 Temperature: 1.150000 Total energy: -346.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.636831 (E_RNA) where: Base-Base interactions energy: -228.604 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.238 local terms energy: -117.795101 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -328.501279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.595151 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.482 local terms energy: -106.066022 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -26.176 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: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -321.782333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.782333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.865273 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.147 local terms energy: -96.177671 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -26.241 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -312.039458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.039458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.281368 (E_RNA) where: Base-Base interactions energy: -199.332 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.243 local terms energy: -112.707132 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -28.865 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -301.724485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.724485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.007824 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.158 local terms energy: -106.343781 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -25.926 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -390.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.975508 (E_RNA) where: Base-Base interactions energy: -256.502 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.028 local terms energy: -134.445145 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.650 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -399.125420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.125420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.227005 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.020 local terms energy: -136.158447 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -33.498 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: 385 Temperature: 1.000000 Total energy: -368.666928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.666928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.720075 (E_RNA) where: Base-Base interactions energy: -242.441 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.497 local terms energy: -125.781552 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -34.160 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: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -372.927980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.927980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026119 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.282 local terms energy: -125.841542 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.838 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -352.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.839439 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.258 local terms energy: -123.253002 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.979 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -341.552799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.552799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.942840 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -115.025 Base-Backbone interact. energy: 1.442 local terms energy: -115.911049 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -32.538 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -329.187542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.187542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419252 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.293 local terms energy: -111.274863 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -26.977 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: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -315.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.884176 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.218 local terms energy: -109.061177 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -32.299 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -316.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.108286 (E_RNA) where: Base-Base interactions energy: -213.365 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.751 local terms energy: -102.992087 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -27.430 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -290.087491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.087491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.732903 (E_RNA) where: Base-Base interactions energy: -196.064 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.221 local terms energy: -94.448661 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -23.847 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -401.068232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.068232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.101051 (E_RNA) where: Base-Base interactions energy: -257.795 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.462 local terms energy: -142.844546 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.078 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -387.210797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.210797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.459768 (E_RNA) where: Base-Base interactions energy: -251.217 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.785 local terms energy: -135.457396 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.840 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -367.919525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.919525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.210279 (E_RNA) where: Base-Base interactions energy: -245.442 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.293 local terms energy: -122.475053 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -34.051 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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -364.665801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.665801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745605 (E_RNA) where: Base-Base interactions energy: -254.537 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.093 local terms energy: -110.115649 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -33.357 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -343.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078807 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.717 local terms energy: -106.154664 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.662 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -340.369976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.720598 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -117.904 Base-Backbone interact. energy: -0.014 local terms energy: -116.143116 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -31.636 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -335.522896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.522896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691314 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.522 local terms energy: -111.229356 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -34.366 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -319.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847307 (E_RNA) where: Base-Base interactions energy: -210.234 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.322 local terms energy: -109.290892 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -26.729 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -315.975245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.975245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.286279 (E_RNA) where: Base-Base interactions energy: -209.345 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.105 local terms energy: -106.836090 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -27.521 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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -302.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.212751 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -96.311 Base-Backbone interact. energy: 0.064 local terms energy: -106.241239 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -24.724 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -400.717799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.717799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903725 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.008 local terms energy: -138.526906 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.146 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -384.261809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.320782 (E_RNA) where: Base-Base interactions energy: -259.035 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.313 local terms energy: -124.972205 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -37.755 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -384.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242962 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.998 local terms energy: -136.231419 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.410 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -353.870833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.870833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.584473 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.006 local terms energy: -119.174860 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -368.714144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.714144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749107 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.038 local terms energy: -119.672489 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -32.774 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: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -337.640859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.779927 (E_RNA) where: Base-Base interactions energy: -229.832 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.270 local terms energy: -107.678487 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -27.883 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: 387 Temperature: 1.200000 Total energy: -346.783481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.783481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.887203 (E_RNA) where: Base-Base interactions energy: -222.242 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.362 local terms energy: -124.283259 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -28.357 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: 387 Temperature: 1.250000 Total energy: -343.207094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508629 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.282 local terms energy: -112.643897 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -34.806 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -321.705551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.705551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.705551 (E_RNA) where: Base-Base interactions energy: -212.822 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.343 local terms energy: -108.540182 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -29.025 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -301.600907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.600907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.154197 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.310 local terms energy: -105.421670 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -26.284 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -396.148297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.148297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234613 (E_RNA) where: Base-Base interactions energy: -267.287 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.209 local terms energy: -128.738451 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.356 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -383.052184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.052184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.162985 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -130.728 Base-Backbone interact. energy: 0.926 local terms energy: -134.622308 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -37.678 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -387.495121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.495121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549386 (E_RNA) where: Base-Base interactions energy: -257.858 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.046 local terms energy: -129.645504 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.156 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -358.094184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.264052 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.603 local terms energy: -124.981931 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.747 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -343.604798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.604798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.798389 (E_RNA) where: Base-Base interactions energy: -229.864 where: short stacking energy: -118.190 Base-Backbone interact. energy: -1.246 local terms energy: -112.689042 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -27.760 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -342.038702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.038702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.460953 (E_RNA) where: Base-Base interactions energy: -220.931 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.055 local terms energy: -121.474507 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -31.713 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -343.693789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.693789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.991085 (E_RNA) where: Base-Base interactions energy: -234.176 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.095 local terms energy: -109.719728 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -33.323 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -329.908549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.908549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.984654 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.223 local terms energy: -109.892210 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -29.428 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -323.837518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.837518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.213553 (E_RNA) where: Base-Base interactions energy: -214.700 where: short stacking energy: -115.416 Base-Backbone interact. energy: -1.170 local terms energy: -108.343717 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -28.998 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -312.677256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.677256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.321537 (E_RNA) where: Base-Base interactions energy: -222.288 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.108 local terms energy: -90.925498 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -396.829758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.829758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.102327 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.612 local terms energy: -141.590508 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -379.985283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.985283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125890 (E_RNA) where: Base-Base interactions energy: -255.587 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.305 local terms energy: -124.234141 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -30.718 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -376.600007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.600007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.740034 (E_RNA) where: Base-Base interactions energy: -249.685 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.060 local terms energy: -126.995115 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -33.249 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -364.610230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.943956 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.039 local terms energy: -120.265557 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -360.810984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994596 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.008 local terms energy: -120.799072 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -332.984923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.194516 (E_RNA) where: Base-Base interactions energy: -216.621 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.142 local terms energy: -116.431647 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -29.331 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -346.417162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.417162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694998 (E_RNA) where: Base-Base interactions energy: -232.654 where: short stacking energy: -111.053 Base-Backbone interact. energy: 0.016 local terms energy: -114.056770 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -29.334 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -306.877511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.877511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.063762 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.738 local terms energy: -97.383637 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -25.975 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -311.672232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.672232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.978726 (E_RNA) where: Base-Base interactions energy: -212.378 where: short stacking energy: -110.973 Base-Backbone interact. energy: 0.361 local terms energy: -99.961489 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -29.674 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -319.882571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.882571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992716 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.321 local terms energy: -91.960115 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.670 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -389.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918469 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.130 local terms energy: -131.358977 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.620 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -396.550960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.550960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.575483 (E_RNA) where: Base-Base interactions energy: -261.844 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.022 local terms energy: -134.709454 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.389 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: 390 Temperature: 1.000000 Total energy: -366.846936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.881962 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -122.767 Base-Backbone interact. energy: 1.767 local terms energy: -118.136975 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -33.094 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -369.479016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.552966 (E_RNA) where: Base-Base interactions energy: -233.975 where: short stacking energy: -117.287 Base-Backbone interact. energy: -1.724 local terms energy: -133.854588 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -37.063 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -345.593701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.593701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.951337 (E_RNA) where: Base-Base interactions energy: -230.034 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.163 local terms energy: -115.754206 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -34.782 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -358.627284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.187964 (E_RNA) where: Base-Base interactions energy: -235.728 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.310 local terms energy: -123.150155 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -324.604173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.604173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860584 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.185 local terms energy: -113.352883 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -33.133 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: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -323.305779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.305779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.990764 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.698 local terms energy: -101.326346 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -315.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395425 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.708 local terms energy: -105.520776 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -27.750 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -306.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.987858 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.691 local terms energy: -108.463631 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -25.777 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -378.113455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.113455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304819 (E_RNA) where: Base-Base interactions energy: -245.757 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.375 local terms energy: -132.172762 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -370.008281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.008281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.019423 (E_RNA) where: Base-Base interactions energy: -245.104 where: short stacking energy: -119.800 Base-Backbone interact. energy: 0.183 local terms energy: -125.099007 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -31.236 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: 391 Temperature: 1.000000 Total energy: -379.772634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.772634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.875827 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -129.145 Base-Backbone interact. energy: -0.222 local terms energy: -127.879977 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -357.829478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.829478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.959106 (E_RNA) where: Base-Base interactions energy: -232.220 where: short stacking energy: -117.392 Base-Backbone interact. energy: -1.254 local terms energy: -124.485588 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -355.971467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.971467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.014605 (E_RNA) where: Base-Base interactions energy: -239.034 where: short stacking energy: -116.779 Base-Backbone interact. energy: 0.706 local terms energy: -117.687183 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -32.615 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: 391 Temperature: 1.150000 Total energy: -368.531673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.531673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.785623 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.038 local terms energy: -122.336374 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.485 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: 391 Temperature: 1.200000 Total energy: -333.360214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.646363 (E_RNA) where: Base-Base interactions energy: -218.583 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.003 local terms energy: -115.060611 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -318.943526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.943526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.062607 (E_RNA) where: Base-Base interactions energy: -224.185 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.821 local terms energy: -94.056304 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -25.435 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -314.623756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.652780 (E_RNA) where: Base-Base interactions energy: -214.888 where: short stacking energy: -104.088 Base-Backbone interact. energy: -1.077 local terms energy: -98.687738 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -22.972 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -306.979884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.140009 (E_RNA) where: Base-Base interactions energy: -209.001 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.084 local terms energy: -98.055424 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -28.760 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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -392.535265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.535265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.717858 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.509 local terms energy: -124.962336 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -36.641 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -379.197362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.197362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580876 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.257 local terms energy: -123.632031 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -373.236675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.236675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.530591 (E_RNA) where: Base-Base interactions energy: -241.259 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.005 local terms energy: -132.266791 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -36.701 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -377.488977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.488977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.512101 (E_RNA) where: Base-Base interactions energy: -256.928 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.312 local terms energy: -120.272403 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -36.831 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -350.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.910890 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.441 local terms energy: -131.617990 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -332.480748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.480748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.661336 (E_RNA) where: Base-Base interactions energy: -220.528 where: short stacking energy: -96.716 Base-Backbone interact. energy: 0.452 local terms energy: -112.585131 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -337.721168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.721168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.050737 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.478 local terms energy: -112.970188 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -31.383 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -314.758182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.758182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.164511 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.074 local terms energy: -108.369505 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.695 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -312.451635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.451635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510360 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.353 local terms energy: -87.664097 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -26.376 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -316.132833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.132833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.357570 (E_RNA) where: Base-Base interactions energy: -216.526 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.005 local terms energy: -99.827162 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -32.060 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -391.788415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788648 (E_RNA) where: Base-Base interactions energy: -255.511 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.917 local terms energy: -135.360595 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -36.477 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -377.664033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.664033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.755156 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -119.156 Base-Backbone interact. energy: -3.925 local terms energy: -127.003921 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -34.479 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -379.332848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.332848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360934 (E_RNA) where: Base-Base interactions energy: -250.479 where: short stacking energy: -121.101 Base-Backbone interact. energy: -1.277 local terms energy: -127.605694 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.929 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -378.013318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.013318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149718 (E_RNA) where: Base-Base interactions energy: -249.575 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.162 local terms energy: -128.412407 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.362 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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -350.249533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.249533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.302396 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -113.033 Base-Backbone interact. energy: -1.186 local terms energy: -118.121049 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -31.715 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -336.066765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.066765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.112503 (E_RNA) where: Base-Base interactions energy: -231.544 where: short stacking energy: -109.884 Base-Backbone interact. energy: -1.068 local terms energy: -103.500275 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -27.436 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -333.521469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.521469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748287 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -104.590 Base-Backbone interact. energy: -2.073 local terms energy: -111.081808 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -31.653 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -331.450745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.450745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721326 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.816 local terms energy: -105.493065 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -30.282 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: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -318.437448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.110441 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.121 local terms energy: -111.135314 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -27.093 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -328.767042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.092684 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -107.100 Base-Backbone interact. energy: -1.129 local terms energy: -107.632930 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -31.644 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -391.608175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.608175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.697875 (E_RNA) where: Base-Base interactions energy: -259.925 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.001 local terms energy: -131.771703 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -36.120 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -382.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.749492 (E_RNA) where: Base-Base interactions energy: -246.673 where: short stacking energy: -113.814 Base-Backbone interact. energy: -0.311 local terms energy: -135.765377 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -33.510 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -373.220143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.220143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559493 (E_RNA) where: Base-Base interactions energy: -241.361 where: short stacking energy: -110.784 Base-Backbone interact. energy: -1.327 local terms energy: -130.871122 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -373.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652393 (E_RNA) where: Base-Base interactions energy: -250.602 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.019 local terms energy: -123.031471 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -32.591 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -360.943374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.943374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957185 (E_RNA) where: Base-Base interactions energy: -247.745 where: short stacking energy: -110.170 Base-Backbone interact. energy: -1.418 local terms energy: -111.794327 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -33.073 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -340.073695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.073695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.235640 (E_RNA) where: Base-Base interactions energy: -229.944 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.033 local terms energy: -110.258791 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.200 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -338.369761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.369761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.150488 (E_RNA) where: Base-Base interactions energy: -235.173 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.008 local terms energy: -103.968984 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -30.483 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -330.836759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.262570 (E_RNA) where: Base-Base interactions energy: -231.059 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.005 local terms energy: -100.197915 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -329.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.679204 (E_RNA) where: Base-Base interactions energy: -218.005 where: short stacking energy: -111.130 Base-Backbone interact. energy: -1.225 local terms energy: -110.449102 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -31.863 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -317.311819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.311819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.462139 (E_RNA) where: Base-Base interactions energy: -202.431 where: short stacking energy: -99.489 Base-Backbone interact. energy: -0.473 local terms energy: -114.557765 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -29.022 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -398.479742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.479742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.833479 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.069 local terms energy: -133.833050 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -389.927242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.927242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231796 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -126.669 Base-Backbone interact. energy: 0.277 local terms energy: -136.926796 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -381.682382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.682382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.784944 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.807 local terms energy: -121.450209 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -353.630077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.630077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.863679 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -107.310 Base-Backbone interact. energy: -4.028 local terms energy: -121.417658 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -34.587 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -373.787939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.787939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.858163 (E_RNA) where: Base-Base interactions energy: -255.323 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.345 local terms energy: -118.190495 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -34.166 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -360.294727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.294727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.408795 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.502 local terms energy: -118.463892 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -37.715 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -324.591324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.386874 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -101.141 Base-Backbone interact. energy: 2.011 local terms energy: -116.478879 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -325.474273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.474273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.751200 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.033 local terms energy: -105.275121 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -32.606 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -334.910072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.910072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.655705 (E_RNA) where: Base-Base interactions energy: -222.835 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.272 local terms energy: -112.548801 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -29.017 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -302.995153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.760908 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.237 local terms energy: -89.044834 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -405.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.754468 (E_RNA) where: Base-Base interactions energy: -266.873 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.010 local terms energy: -138.871658 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -39.229 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -387.790514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.790514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.106633 (E_RNA) where: Base-Base interactions energy: -250.827 where: short stacking energy: -125.974 Base-Backbone interact. energy: -1.347 local terms energy: -135.932632 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.920 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -389.538099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.538099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.761664 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.048 local terms energy: -132.679564 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -35.698 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -345.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.598125 (E_RNA) where: Base-Base interactions energy: -218.655 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.084 local terms energy: -126.859172 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -33.496 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -355.648797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.648797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.143600 (E_RNA) where: Base-Base interactions energy: -234.312 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.368 local terms energy: -121.463411 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.744 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -355.943083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.943083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.181014 (E_RNA) where: Base-Base interactions energy: -239.116 where: short stacking energy: -113.981 Base-Backbone interact. energy: 0.346 local terms energy: -117.410183 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -339.283490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.283490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.287834 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -106.003 Base-Backbone interact. energy: 0.624 local terms energy: -119.784237 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -31.877 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -324.642906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.775883 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -100.009 Base-Backbone interact. energy: 0.056 local terms energy: -106.175772 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -28.408 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -327.436234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.436234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250695 (E_RNA) where: Base-Base interactions energy: -210.681 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.188 local terms energy: -117.381550 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -306.720602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.720602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.628529 (E_RNA) where: Base-Base interactions energy: -205.948 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.063 local terms energy: -101.616772 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -395.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717828 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.001 local terms energy: -137.481816 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.050 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -385.487735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.487735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582969 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.127 local terms energy: -126.457870 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -31.860 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -374.474693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.474693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643764 (E_RNA) where: Base-Base interactions energy: -242.686 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.623 local terms energy: -132.580839 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -34.276 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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -379.919554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.919554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930166 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.438 local terms energy: -121.950985 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -35.766 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -368.749587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.062225 (E_RNA) where: Base-Base interactions energy: -245.685 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.013 local terms energy: -123.364717 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -35.218 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -346.121600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.121600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.294733 (E_RNA) where: Base-Base interactions energy: -232.455 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.006 local terms energy: -113.833887 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -33.117 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: 397 Temperature: 1.200000 Total energy: -330.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.696742 (E_RNA) where: Base-Base interactions energy: -219.050 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.063 local terms energy: -111.584028 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -27.766 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -326.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.766393 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -108.851 Base-Backbone interact. energy: -1.330 local terms energy: -102.687153 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -30.987 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -328.451664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.451664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939241 (E_RNA) where: Base-Base interactions energy: -219.333 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.092 local terms energy: -109.513452 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -29.829 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -312.649813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.862095 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.130 local terms energy: -99.746661 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -31.719 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -390.608820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990636 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.092 local terms energy: -126.955302 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -383.871742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.871742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.323257 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.124 local terms energy: -137.064518 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -370.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.959662 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.005 local terms energy: -132.909549 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -38.577 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -369.925254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.951047 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.012 local terms energy: -121.623931 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -36.919 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -361.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857655 (E_RNA) where: Base-Base interactions energy: -239.580 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.325 local terms energy: -121.952247 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -39.633 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -348.325126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.627810 (E_RNA) where: Base-Base interactions energy: -227.228 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.347 local terms energy: -121.051937 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -37.362 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -343.181318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.181318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.381328 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.613 local terms energy: -106.347678 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -35.184 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -326.375111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.375111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.497828 (E_RNA) where: Base-Base interactions energy: -209.400 where: short stacking energy: -104.580 Base-Backbone interact. energy: -1.733 local terms energy: -115.365105 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -25.824 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -328.868509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.138977 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.616 local terms energy: -112.910518 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -30.010 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -301.477427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.477427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.641727 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.008 local terms energy: -100.369051 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -29.865 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -399.776592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.776592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795632 (E_RNA) where: Base-Base interactions energy: -260.529 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.016 local terms energy: -139.250925 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -41.650 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -385.894118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.894118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.990908 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.009 local terms energy: -123.974250 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.841 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -382.294850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.294850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.373260 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -128.289 Base-Backbone interact. energy: -0.011 local terms energy: -118.899408 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.634 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -376.597137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.597137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.987084 (E_RNA) where: Base-Base interactions energy: -252.621 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.013 local terms energy: -124.353292 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -364.347035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.347035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757148 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.004 local terms energy: -124.228710 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -340.884693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.884693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026677 (E_RNA) where: Base-Base interactions energy: -222.379 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.266 local terms energy: -118.382178 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -27.979 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -344.470888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.470888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.788962 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.593 local terms energy: -119.286319 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -37.319 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -329.618116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.618116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.774672 (E_RNA) where: Base-Base interactions energy: -217.775 where: short stacking energy: -105.868 Base-Backbone interact. energy: -1.998 local terms energy: -110.001485 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -28.446 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -309.827237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.827237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127370 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.389 local terms energy: -103.085464 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -25.557 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -303.608032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.608032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.845730 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.024 local terms energy: -98.369654 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.418 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -389.925841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.925841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.074946 (E_RNA) where: Base-Base interactions energy: -254.814 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.003 local terms energy: -135.257584 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.298 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -394.569810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.569810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583929 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.014 local terms energy: -134.150801 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -36.912 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -376.979644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.979644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.261899 (E_RNA) where: Base-Base interactions energy: -243.965 where: short stacking energy: -123.783 Base-Backbone interact. energy: -0.029 local terms energy: -133.267972 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.234 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -371.417123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.417123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832750 (E_RNA) where: Base-Base interactions energy: -251.022 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.001 local terms energy: -120.809991 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -38.129 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -364.811040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.811040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.276416 (E_RNA) where: Base-Base interactions energy: -232.984 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.293 local terms energy: -131.999232 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -38.366 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -365.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.351705 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.636 local terms energy: -126.626053 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.047 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -329.092385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.092385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.286675 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.766 local terms energy: -118.971246 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -26.692 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -326.615773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.615773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.748082 (E_RNA) where: Base-Base interactions energy: -220.751 where: short stacking energy: -103.808 Base-Backbone interact. energy: 0.514 local terms energy: -106.510833 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -27.614 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -308.103540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.103540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.218664 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.122 local terms energy: -102.946904 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.548 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -312.334510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.334510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.867502 (E_RNA) where: Base-Base interactions energy: -205.021 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.383 local terms energy: -107.462998 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -28.070 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -383.559618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.694667 (E_RNA) where: Base-Base interactions energy: -252.022 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.186 local terms energy: -131.487236 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -35.205 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: 401 Temperature: 0.950000 Total energy: -390.557338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.557338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.909938 (E_RNA) where: Base-Base interactions energy: -256.187 where: short stacking energy: -133.748 Base-Backbone interact. energy: -2.106 local terms energy: -132.617854 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -41.128 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -383.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.295982 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.052 local terms energy: -134.240477 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -40.293 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -356.471106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.471106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.803963 (E_RNA) where: Base-Base interactions energy: -237.469 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.028 local terms energy: -119.306436 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -347.082776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.082776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471299 (E_RNA) where: Base-Base interactions energy: -224.526 where: short stacking energy: -109.210 Base-Backbone interact. energy: -1.269 local terms energy: -121.676144 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -30.956 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -331.898033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.114167 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.916 local terms energy: -108.029939 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -31.049 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -335.276183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.276183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.617690 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.004 local terms energy: -114.318648 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -322.712460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782931 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.266 local terms energy: -103.320686 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -27.196 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -336.454581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.816175 (E_RNA) where: Base-Base interactions energy: -229.122 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.078 local terms energy: -107.616550 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -33.289 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -318.437576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.714020 (E_RNA) where: Base-Base interactions energy: -222.180 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.070 local terms energy: -96.464101 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.185 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: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -395.482722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.482722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537960 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -127.448 Base-Backbone interact. energy: -1.438 local terms energy: -133.591064 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -36.470 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -385.880662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.880662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880662 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.183 local terms energy: -126.134129 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.359 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -384.203847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.333222 (E_RNA) where: Base-Base interactions energy: -253.736 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.938 local terms energy: -129.660113 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.036 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -363.097274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.097274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.461206 (E_RNA) where: Base-Base interactions energy: -240.380 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.223 local terms energy: -122.857814 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -371.021971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.021971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463774 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.807 local terms energy: -122.721871 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -336.473429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.780814 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.185 local terms energy: -111.477167 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -27.688 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -344.431986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.431986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.470334 (E_RNA) where: Base-Base interactions energy: -233.190 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.665 local terms energy: -110.614682 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.793 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -327.305497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.305497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.958566 (E_RNA) where: Base-Base interactions energy: -225.542 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.246 local terms energy: -102.170748 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -308.982984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.170348 (E_RNA) where: Base-Base interactions energy: -211.105 where: short stacking energy: -103.485 Base-Backbone interact. energy: -1.056 local terms energy: -97.009489 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -32.070 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -295.870846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.870846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.919636 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.076 local terms energy: -100.775931 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -401.841495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.851938 (E_RNA) where: Base-Base interactions energy: -259.826 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.096 local terms energy: -141.929728 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -38.354 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -377.387331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.585353 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -119.893 Base-Backbone interact. energy: -0.222 local terms energy: -122.083005 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -33.287 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: 403 Temperature: 1.000000 Total energy: -398.811330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.811330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.114992 (E_RNA) where: Base-Base interactions energy: -260.338 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.498 local terms energy: -138.279045 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.250 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -375.989001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396866 (E_RNA) where: Base-Base interactions energy: -254.153 where: short stacking energy: -129.004 Base-Backbone interact. energy: -0.002 local terms energy: -122.242251 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -37.353 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: 403 Temperature: 1.100000 Total energy: -353.536856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.707236 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.101 local terms energy: -114.439814 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -28.745 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -326.653527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.653527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.875599 (E_RNA) where: Base-Base interactions energy: -212.966 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.313 local terms energy: -113.596995 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.285 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -312.042388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.042388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.310191 (E_RNA) where: Base-Base interactions energy: -210.948 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.519 local terms energy: -100.843231 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -25.976 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -328.948609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.948609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301771 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.185 local terms energy: -105.410501 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.057 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: 403 Temperature: 1.300000 Total energy: -330.894936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.894936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.107994 (E_RNA) where: Base-Base interactions energy: -217.738 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.148 local terms energy: -113.221924 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -33.242 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -323.115541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.115541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.398482 (E_RNA) where: Base-Base interactions energy: -213.654 where: short stacking energy: -95.661 Base-Backbone interact. energy: 0.602 local terms energy: -110.346846 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -28.485 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -398.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.306091 (E_RNA) where: Base-Base interactions energy: -260.273 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.392 local terms energy: -137.641530 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -36.266 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: 404 Temperature: 0.950000 Total energy: -388.448168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526504 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -126.457 Base-Backbone interact. energy: -0.074 local terms energy: -133.651662 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.080 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -388.372614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.544089 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.125 local terms energy: -122.916537 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -33.950 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -366.788646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.788646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.917907 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.787 local terms energy: -114.195945 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -32.222 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -353.358853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.358853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.534648 (E_RNA) where: Base-Base interactions energy: -241.696 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.171 local terms energy: -111.667701 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -33.085 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -339.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.435649 (E_RNA) where: Base-Base interactions energy: -222.671 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.366 local terms energy: -116.399329 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -36.604 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -332.550518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.550518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.887440 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.622 local terms energy: -111.056745 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -323.583408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.583408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.041489 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.404 local terms energy: -115.506385 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -28.892 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -302.105143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.105143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540971 (E_RNA) where: Base-Base interactions energy: -198.448 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.071 local terms energy: -104.021086 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -23.592 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -319.548897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.229478 (E_RNA) where: Base-Base interactions energy: -211.181 where: short stacking energy: -105.679 Base-Backbone interact. energy: -1.147 local terms energy: -107.901688 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -33.718 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -402.504767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.504767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.779636 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.143 local terms energy: -135.003923 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.657 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -397.060143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.060143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.095553 (E_RNA) where: Base-Base interactions energy: -264.869 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.308 local terms energy: -131.918313 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.505 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -378.798699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.798699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.811201 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.002 local terms energy: -124.825415 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -33.654 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -380.701101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.701101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809055 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.726 local terms energy: -136.430730 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.070 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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -361.560597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.560597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.679851 (E_RNA) where: Base-Base interactions energy: -247.737 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.039 local terms energy: -113.903440 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.277 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -327.527361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.527361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.990235 (E_RNA) where: Base-Base interactions energy: -212.555 where: short stacking energy: -100.243 Base-Backbone interact. energy: 1.027 local terms energy: -116.462134 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -337.961988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.961988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.089953 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.082 local terms energy: -123.808359 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -32.658 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -331.639202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.639202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.402946 (E_RNA) where: Base-Base interactions energy: -213.597 where: short stacking energy: -104.765 Base-Backbone interact. energy: -0.068 local terms energy: -118.738364 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -30.074 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -316.082043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.082043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.424374 (E_RNA) where: Base-Base interactions energy: -215.634 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.671 local terms energy: -100.119674 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -306.963840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.963840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.346092 (E_RNA) where: Base-Base interactions energy: -200.321 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.016 local terms energy: -107.009129 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -33.334 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -398.900970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.900970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.003336 (E_RNA) where: Base-Base interactions energy: -270.176 where: short stacking energy: -132.457 Base-Backbone interact. energy: -1.057 local terms energy: -127.770331 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.267 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -387.370023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.370023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.419687 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.261 local terms energy: -130.245207 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -40.397 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -375.686744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.686744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.882624 (E_RNA) where: Base-Base interactions energy: -248.101 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.674 local terms energy: -127.107832 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -31.048 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: 406 Temperature: 1.050000 Total energy: -368.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965120 (E_RNA) where: Base-Base interactions energy: -251.961 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.074 local terms energy: -116.930117 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -34.670 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -356.483339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.483339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.947122 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.620 local terms energy: -118.429647 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -27.394 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -348.245715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.245715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699659 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.760 local terms energy: -122.493080 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -346.674957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104258 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.111 local terms energy: -113.746322 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.014 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -335.377070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.377070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.530138 (E_RNA) where: Base-Base interactions energy: -228.878 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.157 local terms energy: -106.495472 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -28.347 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -334.552422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.874427 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.033 local terms energy: -113.373131 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -306.615172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.615172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.820979 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -92.827 Base-Backbone interact. energy: -1.364 local terms energy: -101.743467 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.967 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -395.438560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.438560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.689578 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.011 local terms energy: -135.338272 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -381.439448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465283 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.551 local terms energy: -124.515611 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.538 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -392.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184348 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.243 local terms energy: -137.069077 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.192 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -362.918393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.918393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.049726 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.091 local terms energy: -122.245381 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -32.327 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -354.931382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.931382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979791 (E_RNA) where: Base-Base interactions energy: -232.697 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.525 local terms energy: -121.757447 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -31.428 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -358.839813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.884663 (E_RNA) where: Base-Base interactions energy: -238.001 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.249 local terms energy: -120.635509 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -35.734 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -335.402051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.402051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.573032 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.616 local terms energy: -106.086916 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -27.696 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -316.888911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.888911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.254936 (E_RNA) where: Base-Base interactions energy: -199.921 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.992 local terms energy: -116.342418 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -28.622 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -321.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.849314 (E_RNA) where: Base-Base interactions energy: -215.022 where: short stacking energy: -108.553 Base-Backbone interact. energy: -2.482 local terms energy: -104.345244 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -29.961 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -308.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.042868 (E_RNA) where: Base-Base interactions energy: -213.931 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.079 local terms energy: -94.032743 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -25.252 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: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -400.047919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.047919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.093849 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.657 local terms energy: -141.058801 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.617 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -384.470337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.470337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558558 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -123.889 Base-Backbone interact. energy: 1.302 local terms energy: -132.817429 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.191 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -387.923875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.081900 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.025 local terms energy: -126.414401 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.570 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -368.314910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.430439 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.708 local terms energy: -122.684888 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -35.819 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -339.804228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.169103 (E_RNA) where: Base-Base interactions energy: -222.593 where: short stacking energy: -111.715 Base-Backbone interact. energy: -1.054 local terms energy: -116.522205 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -29.629 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -354.846706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.846706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024639 (E_RNA) where: Base-Base interactions energy: -232.817 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.304 local terms energy: -121.903374 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -32.216 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -331.231820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.310313 (E_RNA) where: Base-Base interactions energy: -212.260 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.901 local terms energy: -118.149683 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -28.643 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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -319.008180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.229488 (E_RNA) where: Base-Base interactions energy: -225.103 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.357 local terms energy: -93.769141 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -28.403 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -322.954386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.954386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.175139 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.338 local terms energy: -99.532919 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -26.827 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -302.052768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.052768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.810084 (E_RNA) where: Base-Base interactions energy: -189.940 where: short stacking energy: -97.445 Base-Backbone interact. energy: -1.020 local terms energy: -111.849879 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -28.260 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -388.048673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304216 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.480 local terms energy: -128.381026 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -36.232 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: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -380.661338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709955 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.367 local terms energy: -121.663751 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -34.302 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: 409 Temperature: 1.000000 Total energy: -363.788764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.788764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956240 (E_RNA) where: Base-Base interactions energy: -245.948 where: short stacking energy: -125.729 Base-Backbone interact. energy: 0.462 local terms energy: -118.470479 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -35.215 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -365.579840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.579840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889957 (E_RNA) where: Base-Base interactions energy: -241.643 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.146 local terms energy: -124.101063 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -28.883 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -343.321592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.321592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.671158 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -114.454 Base-Backbone interact. energy: 1.132 local terms energy: -113.381915 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -33.555 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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -343.451420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.451420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.621415 (E_RNA) where: Base-Base interactions energy: -236.460 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.145 local terms energy: -107.016957 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.258 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: 409 Temperature: 1.200000 Total energy: -344.330824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.366915 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.101 local terms energy: -115.464154 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -38.761 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -324.287044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.287044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.782968 (E_RNA) where: Base-Base interactions energy: -221.635 where: short stacking energy: -111.874 Base-Backbone interact. energy: -0.033 local terms energy: -103.115434 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -315.397307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.397307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.849849 (E_RNA) where: Base-Base interactions energy: -209.127 where: short stacking energy: -100.783 Base-Backbone interact. energy: 2.827 local terms energy: -109.549551 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -30.590 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -304.287593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.287593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.681501 (E_RNA) where: Base-Base interactions energy: -191.911 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.104 local terms energy: -112.666339 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -28.212 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -389.991682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.028770 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.512 local terms energy: -130.964164 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -36.997 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -388.697796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.871043 (E_RNA) where: Base-Base interactions energy: -255.974 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.170 local terms energy: -132.726562 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -34.550 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -374.520565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.520565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.709766 (E_RNA) where: Base-Base interactions energy: -252.217 where: short stacking energy: -130.482 Base-Backbone interact. energy: -2.019 local terms energy: -120.473670 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -40.900 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -355.779383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.043456 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.054 local terms energy: -129.108774 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -336.688192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.154178 (E_RNA) where: Base-Base interactions energy: -222.145 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.343 local terms energy: -114.665529 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -26.199 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -346.857431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897752 (E_RNA) where: Base-Base interactions energy: -240.334 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.295 local terms energy: -106.269473 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -28.753 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -346.370122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.370122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.464956 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -107.796 Base-Backbone interact. energy: 0.318 local terms energy: -119.660450 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -33.501 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -334.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.998220 (E_RNA) where: Base-Base interactions energy: -217.690 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.598 local terms energy: -116.710195 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.618 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -324.090135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.090135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.008118 (E_RNA) where: Base-Base interactions energy: -217.042 where: short stacking energy: -112.313 Base-Backbone interact. energy: 0.373 local terms energy: -108.339283 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -31.683 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -320.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.690584 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.156 local terms energy: -111.009938 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -26.193 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -393.779637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.779637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.969815 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.089 local terms energy: -132.108907 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -35.822 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -372.699727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.699727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.773671 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.042 local terms energy: -130.347952 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -378.857935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.129880 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.288 local terms energy: -130.886841 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.381 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -359.852202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.201359 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -105.766 Base-Backbone interact. energy: -0.110 local terms energy: -118.742273 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.213 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: 411 Temperature: 1.100000 Total energy: -347.292461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.292461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.521070 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.104 local terms energy: -114.297990 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -32.128 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -344.970754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.970754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.273211 (E_RNA) where: Base-Base interactions energy: -230.902 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.036 local terms energy: -114.335524 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -29.322 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -327.026968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.026968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.368331 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -105.854 Base-Backbone interact. energy: 0.118 local terms energy: -110.799705 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -30.936 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: 411 Temperature: 1.250000 Total energy: -319.945438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.945438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.253353 (E_RNA) where: Base-Base interactions energy: -210.160 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.829 local terms energy: -109.264579 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -314.444759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.597652 (E_RNA) where: Base-Base interactions energy: -205.638 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.038 local terms energy: -108.921625 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.638 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -321.619655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.619655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.875766 (E_RNA) where: Base-Base interactions energy: -216.140 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.603 local terms energy: -105.132440 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -26.082 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -398.893246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.893246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.935348 (E_RNA) where: Base-Base interactions energy: -266.211 where: short stacking energy: -129.168 Base-Backbone interact. energy: 3.622 local terms energy: -136.346198 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.746 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: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -382.327483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.492185 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.303 local terms energy: -124.209825 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -34.910 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -368.966300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.148864 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.224 local terms energy: -127.869235 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -34.814 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -363.088661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472567 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.270 local terms energy: -118.330948 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -350.394283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.394283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.826805 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.343 local terms energy: -121.829125 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.182 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -341.968351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.968351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027874 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.039 local terms energy: -110.017859 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -24.150 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -347.659797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.659797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123565 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -111.439 Base-Backbone interact. energy: -1.253 local terms energy: -113.299150 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -29.280 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -315.411091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.411091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.539290 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.115 local terms energy: -106.696135 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -25.660 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -313.192367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.277972 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.083 local terms energy: -103.397274 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -29.108 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -302.433089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.433089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.568803 (E_RNA) where: Base-Base interactions energy: -201.456 where: short stacking energy: -98.594 Base-Backbone interact. energy: -0.131 local terms energy: -100.980973 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -29.187 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -393.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540431 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.044 local terms energy: -133.781088 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -37.784 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -370.838282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.838282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903431 (E_RNA) where: Base-Base interactions energy: -250.125 where: short stacking energy: -116.299 Base-Backbone interact. energy: -1.163 local terms energy: -119.615520 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -30.306 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -382.204903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.204903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268521 (E_RNA) where: Base-Base interactions energy: -251.451 where: short stacking energy: -125.958 Base-Backbone interact. energy: -0.431 local terms energy: -130.386818 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -39.181 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -371.111782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255931 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -126.400 Base-Backbone interact. energy: -0.678 local terms energy: -120.185313 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.193 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: 413 Temperature: 1.100000 Total energy: -339.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.908394 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.233 local terms energy: -115.123262 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -29.131 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: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -354.716520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.716520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.814082 (E_RNA) where: Base-Base interactions energy: -235.530 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.206 local terms energy: -119.078048 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.957 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -322.098229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.654291 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.139 local terms energy: -109.157491 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -327.624233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.624233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.975917 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -104.908 Base-Backbone interact. energy: 1.128 local terms energy: -112.656462 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -309.144250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.309825 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -101.633 Base-Backbone interact. energy: 0.353 local terms energy: -96.667105 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -22.901 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -313.291853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.291853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.116922 (E_RNA) where: Base-Base interactions energy: -204.419 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.684 local terms energy: -109.013306 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -396.491889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.491889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.778900 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -138.996 Base-Backbone interact. energy: 1.002 local terms energy: -134.291606 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -39.704 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -376.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.395959 (E_RNA) where: Base-Base interactions energy: -244.694 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.705 local terms energy: -130.997670 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -31.210 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -376.896233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.896233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.306531 (E_RNA) where: Base-Base interactions energy: -249.750 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.761 local terms energy: -126.795422 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -381.643833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.760275 (E_RNA) where: Base-Base interactions energy: -247.278 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.577 local terms energy: -133.905780 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -40.312 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -349.102999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.102999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211127 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -111.916 Base-Backbone interact. energy: 0.002 local terms energy: -117.077954 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -30.276 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -333.607757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.607757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.021071 (E_RNA) where: Base-Base interactions energy: -234.010 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.067 local terms energy: -99.943548 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -337.418456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.418456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.726973 (E_RNA) where: Base-Base interactions energy: -218.113 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.057 local terms energy: -119.556848 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -32.328 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -339.101261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345808 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.320 local terms energy: -117.035509 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.269 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -318.671650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.671650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.797142 (E_RNA) where: Base-Base interactions energy: -217.237 where: short stacking energy: -101.653 Base-Backbone interact. energy: 1.541 local terms energy: -103.100705 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -29.584 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -296.126096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.442410 (E_RNA) where: Base-Base interactions energy: -197.290 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.098 local terms energy: -99.053872 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -18.994 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -405.109315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.109315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.197020 (E_RNA) where: Base-Base interactions energy: -269.393 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.925 local terms energy: -134.879129 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -41.179 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -368.242260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.450714 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.095 local terms energy: -117.653723 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -32.960 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -376.290828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.395513 (E_RNA) where: Base-Base interactions energy: -248.654 where: short stacking energy: -127.317 Base-Backbone interact. energy: 1.371 local terms energy: -129.112730 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.345 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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -380.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.885007 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.461 local terms energy: -125.251766 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.986 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -349.417407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.433086 (E_RNA) where: Base-Base interactions energy: -231.964 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.130 local terms energy: -117.339183 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -32.996 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -356.064458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.064458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.773147 (E_RNA) where: Base-Base interactions energy: -243.735 where: short stacking energy: -122.851 Base-Backbone interact. energy: 0.233 local terms energy: -113.271573 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -320.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.074369 (E_RNA) where: Base-Base interactions energy: -215.887 where: short stacking energy: -97.359 Base-Backbone interact. energy: -1.509 local terms energy: -103.677533 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -325.749129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.980944 (E_RNA) where: Base-Base interactions energy: -217.310 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.739 local terms energy: -107.931487 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -34.259 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -309.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.589278 (E_RNA) where: Base-Base interactions energy: -202.438 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.884 local terms energy: -106.267101 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -27.305 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -285.665728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.665728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.831024 (E_RNA) where: Base-Base interactions energy: -189.475 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.140 local terms energy: -98.216726 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -387.149886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.149886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.162630 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -131.091 Base-Backbone interact. energy: 0.254 local terms energy: -123.199971 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -34.969 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: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -376.152185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.152185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.183884 (E_RNA) where: Base-Base interactions energy: -255.561 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.028 local terms energy: -120.594891 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -31.828 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -376.667436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.738834 (E_RNA) where: Base-Base interactions energy: -251.607 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.042 local terms energy: -125.088983 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -34.652 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -359.675112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854172 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -122.835 Base-Backbone interact. energy: -1.192 local terms energy: -113.475526 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -34.910 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -368.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.488768 (E_RNA) where: Base-Base interactions energy: -243.813 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.009 local terms energy: -124.666577 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.030 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -337.453095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.030314 (E_RNA) where: Base-Base interactions energy: -219.533 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.003 local terms energy: -118.494558 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -35.658 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -348.632416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.632416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945730 (E_RNA) where: Base-Base interactions energy: -223.974 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.146 local terms energy: -124.826266 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.625 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -305.547458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.547458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.479323 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -89.520 Base-Backbone interact. energy: 0.229 local terms energy: -105.628872 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -329.211748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.211748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.993168 (E_RNA) where: Base-Base interactions energy: -229.260 where: short stacking energy: -112.713 Base-Backbone interact. energy: 0.926 local terms energy: -101.659098 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -32.953 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -300.417126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.417126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.823978 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.240 local terms energy: -108.021071 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -24.598 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -407.452569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.452569 (E_RNA) where: Base-Base interactions energy: -271.053 where: short stacking energy: -137.537 Base-Backbone interact. energy: -3.295 local terms energy: -133.104152 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.831 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -386.560216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593486 (E_RNA) where: Base-Base interactions energy: -259.172 where: short stacking energy: -122.165 Base-Backbone interact. energy: -1.137 local terms energy: -126.285010 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -34.253 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -375.956430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058260 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.455 local terms energy: -125.193905 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -35.547 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -376.211403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.211403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361364 (E_RNA) where: Base-Base interactions energy: -250.083 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.041 local terms energy: -126.237239 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -37.346 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -358.817771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.817771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.211876 (E_RNA) where: Base-Base interactions energy: -236.805 where: short stacking energy: -119.218 Base-Backbone interact. energy: 1.307 local terms energy: -123.713654 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -39.720 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -358.461265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.084664 (E_RNA) where: Base-Base interactions energy: -234.418 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.033 local terms energy: -124.634608 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -325.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.005485 (E_RNA) where: Base-Base interactions energy: -220.183 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.240 local terms energy: -105.582287 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -30.620 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: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -318.669820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.669820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.904059 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.673 local terms energy: -109.113792 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -31.795 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -311.898454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.898454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.187843 (E_RNA) where: Base-Base interactions energy: -208.471 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.818 local terms energy: -102.898295 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -29.523 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -304.976202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.976202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.922874 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -107.244 Base-Backbone interact. energy: 0.758 local terms energy: -100.495281 where: bonds (distance) C4'-P energy: -5.391 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -400.207530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.207530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270937 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.455 local terms energy: -129.637782 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.555 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -384.440569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.440569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.486406 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -130.414 Base-Backbone interact. energy: -0.161 local terms energy: -127.122405 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.563 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: 418 Temperature: 1.000000 Total energy: -377.934690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.040584 (E_RNA) where: Base-Base interactions energy: -251.835 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.665 local terms energy: -125.540571 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -37.451 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -373.645340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675430 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -126.865 Base-Backbone interact. energy: -0.047 local terms energy: -124.697852 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -33.916 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -371.974443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.049546 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.229 local terms energy: -124.171850 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.170 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -359.158077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.158077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.182600 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -127.721 Base-Backbone interact. energy: -0.092 local terms energy: -101.144175 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -32.616 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -316.340839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.340839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.742980 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -95.937 Base-Backbone interact. energy: 0.246 local terms energy: -110.004188 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -332.547056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.547056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.595334 (E_RNA) where: Base-Base interactions energy: -220.935 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.188 local terms energy: -111.473330 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -321.274240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.274240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.505486 (E_RNA) where: Base-Base interactions energy: -221.722 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.113 local terms energy: -99.670766 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -27.743 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -306.813541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.813541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.523195 (E_RNA) where: Base-Base interactions energy: -214.049 where: short stacking energy: -104.245 Base-Backbone interact. energy: -0.672 local terms energy: -92.802654 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -386.336201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.336201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.368858 (E_RNA) where: Base-Base interactions energy: -256.909 where: short stacking energy: -124.732 Base-Backbone interact. energy: -1.186 local terms energy: -128.273827 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -34.768 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -384.697349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.697349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.206894 (E_RNA) where: Base-Base interactions energy: -262.048 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.143 local terms energy: -123.015943 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -368.283959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.283959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.453586 (E_RNA) where: Base-Base interactions energy: -243.922 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.002 local terms energy: -124.528986 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.459 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -365.384492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743953 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.317 local terms energy: -118.470405 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -36.565 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -335.591088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.591088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357246 (E_RNA) where: Base-Base interactions energy: -220.797 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.012 local terms energy: -115.547939 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -348.827964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.827964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.119211 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.177 local terms energy: -112.340246 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -40.285 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -324.698085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.774243 (E_RNA) where: Base-Base interactions energy: -207.681 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.273 local terms energy: -116.819695 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -25.311 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -322.999553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266866 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.887 local terms energy: -111.653201 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -30.154 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -324.931917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.931917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479269 (E_RNA) where: Base-Base interactions energy: -204.266 where: short stacking energy: -97.611 Base-Backbone interact. energy: 0.124 local terms energy: -121.337380 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -31.879 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -306.270517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.270517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.439095 (E_RNA) where: Base-Base interactions energy: -208.198 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.011 local terms energy: -98.230210 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -31.932 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -393.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148518 (E_RNA) where: Base-Base interactions energy: -264.234 where: short stacking energy: -132.526 Base-Backbone interact. energy: -1.059 local terms energy: -127.855618 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.488 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -396.247959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380664 (E_RNA) where: Base-Base interactions energy: -264.047 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.807 local terms energy: -131.526936 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.766 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -373.735594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.735594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759417 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.618 local terms energy: -128.387720 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -35.776 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -373.294478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.363054 (E_RNA) where: Base-Base interactions energy: -248.823 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.417 local terms energy: -124.123346 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -31.768 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -345.236268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.236268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.366936 (E_RNA) where: Base-Base interactions energy: -222.816 where: short stacking energy: -113.279 Base-Backbone interact. energy: 0.893 local terms energy: -123.443245 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -34.586 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -349.062221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.544093 (E_RNA) where: Base-Base interactions energy: -231.747 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.419 local terms energy: -117.377918 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -31.004 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: 420 Temperature: 1.200000 Total energy: -328.133580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.187658 (E_RNA) where: Base-Base interactions energy: -227.943 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.081 local terms energy: -100.163635 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -29.088 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -311.080437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.080437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.118188 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.200 local terms energy: -103.291631 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -25.069 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -317.021801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.021801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.295166 (E_RNA) where: Base-Base interactions energy: -212.281 where: short stacking energy: -101.332 Base-Backbone interact. energy: -0.004 local terms energy: -105.009867 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -317.039166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.039166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.198521 (E_RNA) where: Base-Base interactions energy: -212.937 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.701 local terms energy: -103.560758 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -26.068 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -392.589791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.630291 (E_RNA) where: Base-Base interactions energy: -257.139 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.001 local terms energy: -135.490654 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.742 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -383.638132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.638132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.755741 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.409 local terms energy: -132.953868 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.105 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -371.866168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.866168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.867414 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.441 local terms energy: -123.707381 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -37.852 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -357.362969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.362969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.138510 (E_RNA) where: Base-Base interactions energy: -236.471 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.288 local terms energy: -121.380060 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -350.558295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.558295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.161423 (E_RNA) where: Base-Base interactions energy: -245.620 where: short stacking energy: -120.168 Base-Backbone interact. energy: 1.729 local terms energy: -107.270542 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -342.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.891322 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.148 local terms energy: -119.170195 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -356.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.568852 (E_RNA) where: Base-Base interactions energy: -226.276 where: short stacking energy: -111.755 Base-Backbone interact. energy: -1.574 local terms energy: -128.718844 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -36.999 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: 421 Temperature: 1.250000 Total energy: -329.012531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.012531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407367 (E_RNA) where: Base-Base interactions energy: -213.967 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.036 local terms energy: -115.404581 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -26.617 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -332.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266146 (E_RNA) where: Base-Base interactions energy: -219.647 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.074 local terms energy: -112.544674 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -32.846 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -305.660318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.660318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.939523 (E_RNA) where: Base-Base interactions energy: -199.090 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.069 local terms energy: -106.780262 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -25.954 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -399.485919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.485919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.668494 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.291 local terms energy: -136.113054 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.793 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -368.160646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.160646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.308400 (E_RNA) where: Base-Base interactions energy: -242.962 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.100 local terms energy: -125.247002 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -375.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.373771 (E_RNA) where: Base-Base interactions energy: -252.529 where: short stacking energy: -126.003 Base-Backbone interact. energy: -3.086 local terms energy: -119.758243 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -38.476 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -364.485981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.485981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745066 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.072 local terms energy: -126.923653 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -34.939 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -344.876186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.060430 (E_RNA) where: Base-Base interactions energy: -225.989 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.230 local terms energy: -118.840598 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -343.389742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.389742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.781373 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.651 local terms energy: -119.898509 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -332.070668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.206531 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.649 local terms energy: -98.342080 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -25.472 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -328.095187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.095187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.323638 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.496 local terms energy: -105.815152 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -35.400 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -308.475912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.475912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.652852 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.319 local terms energy: -109.962027 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -24.219 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: 422 Temperature: 1.350000 Total energy: -316.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.828534 (E_RNA) where: Base-Base interactions energy: -226.906 where: short stacking energy: -110.472 Base-Backbone interact. energy: 1.271 local terms energy: -91.193813 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -32.354 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -400.037166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.037166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.141615 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.210 local terms energy: -133.731051 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -37.825 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -382.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.990757 (E_RNA) where: Base-Base interactions energy: -251.227 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.442 local terms energy: -131.321455 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -380.934110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.934110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048922 (E_RNA) where: Base-Base interactions energy: -244.196 where: short stacking energy: -127.661 Base-Backbone interact. energy: -3.940 local terms energy: -132.913223 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -368.241750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.241750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.420484 (E_RNA) where: Base-Base interactions energy: -253.318 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.720 local terms energy: -114.382386 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.195 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: 423 Temperature: 1.100000 Total energy: -349.008798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.008798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242613 (E_RNA) where: Base-Base interactions energy: -227.324 where: short stacking energy: -106.971 Base-Backbone interact. energy: 0.301 local terms energy: -122.218618 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -30.763 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -346.224913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.505985 (E_RNA) where: Base-Base interactions energy: -226.708 where: short stacking energy: -113.745 Base-Backbone interact. energy: -2.039 local terms energy: -117.759041 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -30.571 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -325.266985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.545810 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -106.392 Base-Backbone interact. energy: 1.736 local terms energy: -107.044492 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -26.539 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -335.942564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.942564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.439920 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.947 local terms energy: -115.036921 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -33.684 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -361.453321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.453321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.788043 (E_RNA) where: Base-Base interactions energy: -236.901 where: short stacking energy: -108.895 Base-Backbone interact. energy: -3.949 local terms energy: -120.938203 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.004 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -312.529146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.529146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.771908 (E_RNA) where: Base-Base interactions energy: -199.838 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.020 local terms energy: -112.914504 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -29.673 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -393.400631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.400631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.467566 (E_RNA) where: Base-Base interactions energy: -260.053 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.021 local terms energy: -133.394018 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -37.776 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -382.523652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.595256 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.111 local terms energy: -118.720570 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -37.298 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -371.523156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.523156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.653743 (E_RNA) where: Base-Base interactions energy: -249.274 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.170 local terms energy: -122.210298 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -32.764 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: 424 Temperature: 1.050000 Total energy: -358.938876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.938876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.186934 (E_RNA) where: Base-Base interactions energy: -234.364 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.711 local terms energy: -124.112360 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.444 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -335.533018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.533018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.950919 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.077 local terms energy: -104.224245 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -340.745224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.745224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.817642 (E_RNA) where: Base-Base interactions energy: -231.766 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.215 local terms energy: -108.837097 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -31.014 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -330.176938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.176938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662488 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.183 local terms energy: -105.469526 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -31.042 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -325.323727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.323727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.394345 (E_RNA) where: Base-Base interactions energy: -216.090 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.302 local terms energy: -109.002162 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -29.905 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -323.287692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.287692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583789 (E_RNA) where: Base-Base interactions energy: -204.343 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.208 local terms energy: -119.032850 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.856 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -323.971979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.971979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.296563 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -107.115 Base-Backbone interact. energy: -0.002 local terms energy: -111.487044 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -30.781 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -397.771895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.771895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.863157 (E_RNA) where: Base-Base interactions energy: -264.336 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.010 local terms energy: -133.517244 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -41.182 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -374.460771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.765025 (E_RNA) where: Base-Base interactions energy: -252.812 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.064 local terms energy: -121.889171 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -369.846455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.846455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.923715 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.255 local terms energy: -126.438035 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.368 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -345.492437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.641919 (E_RNA) where: Base-Base interactions energy: -235.304 where: short stacking energy: -119.204 Base-Backbone interact. energy: -0.649 local terms energy: -109.689330 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.587 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -362.538433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.538433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.917596 (E_RNA) where: Base-Base interactions energy: -233.636 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.139 local terms energy: -129.142397 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -348.433902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.433902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.609129 (E_RNA) where: Base-Base interactions energy: -231.331 where: short stacking energy: -108.961 Base-Backbone interact. energy: -0.017 local terms energy: -117.260233 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -30.241 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -338.145506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.145506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.618423 (E_RNA) where: Base-Base interactions energy: -230.976 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.022 local terms energy: -107.620350 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -33.037 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: 425 Temperature: 1.250000 Total energy: -342.564193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.564193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.003953 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.601 local terms energy: -118.182699 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -324.372858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.534127 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.011 local terms energy: -110.585549 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -34.517 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -315.439969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.439969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.603562 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -99.270 Base-Backbone interact. energy: 0.518 local terms energy: -93.549918 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -32.845 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -396.542798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.542798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.588795 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.644 local terms energy: -134.132946 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -39.607 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -385.712880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.712880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997948 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.185 local terms energy: -124.529847 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -387.882062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.882062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.034925 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.389 local terms energy: -131.543847 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -349.463927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.463927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.706334 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.297 local terms energy: -117.526216 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -29.315 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -351.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.434286 (E_RNA) where: Base-Base interactions energy: -234.479 where: short stacking energy: -113.771 Base-Backbone interact. energy: 0.576 local terms energy: -117.531544 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -28.688 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -359.167889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.167889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.317013 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.078 local terms energy: -120.473559 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -33.686 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -328.849357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.849357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232623 (E_RNA) where: Base-Base interactions energy: -218.135 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.316 local terms energy: -110.781360 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -32.418 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -328.491672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.597581 (E_RNA) where: Base-Base interactions energy: -224.280 where: short stacking energy: -105.594 Base-Backbone interact. energy: -1.214 local terms energy: -103.103576 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -28.382 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -320.775580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.289319 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.400 local terms energy: -107.610457 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -31.792 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -306.353449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.353449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.521662 (E_RNA) where: Base-Base interactions energy: -212.178 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.128 local terms energy: -94.215623 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -29.157 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -401.679373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.679373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.848637 (E_RNA) where: Base-Base interactions energy: -262.560 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.261 local terms energy: -139.028366 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -39.504 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -374.587400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.587400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790142 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -122.503 Base-Backbone interact. energy: 0.307 local terms energy: -117.668017 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -34.238 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -390.056610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.056610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114969 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -128.480 Base-Backbone interact. energy: -0.120 local terms energy: -134.054565 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.262 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -348.495962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.767776 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.107 local terms energy: -102.433690 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -30.306 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -332.432342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.432342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.600522 (E_RNA) where: Base-Base interactions energy: -210.279 where: short stacking energy: -94.875 Base-Backbone interact. energy: -0.689 local terms energy: -121.632667 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -24.397 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -353.940068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.285015 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.020 local terms energy: -119.578565 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -336.535131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.535131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.597405 (E_RNA) where: Base-Base interactions energy: -217.291 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.014 local terms energy: -119.291777 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -30.653 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -327.384648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.384648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.560650 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -105.101 Base-Backbone interact. energy: -1.232 local terms energy: -108.041690 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -322.341003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.341003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.699014 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -110.728 Base-Backbone interact. energy: -1.235 local terms energy: -100.117115 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -25.796 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: 427 Temperature: 1.350000 Total energy: -306.623292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.623292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.939962 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.516 local terms energy: -108.471112 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -25.473 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -394.412656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.809708 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.841 local terms energy: -140.847869 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -389.984315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.984315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.015937 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.258 local terms energy: -124.177341 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.771 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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -383.229542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.229542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768947 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.079 local terms energy: -122.873597 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -38.437 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -370.795589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.795589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992099 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.401 local terms energy: -128.830152 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.753 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -364.032357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.032357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.201137 (E_RNA) where: Base-Base interactions energy: -237.792 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.029 local terms energy: -126.379377 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -30.999 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -346.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.337779 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.254 local terms energy: -113.729161 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -345.698452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.698452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.864664 (E_RNA) where: Base-Base interactions energy: -230.710 where: short stacking energy: -115.664 Base-Backbone interact. energy: 1.214 local terms energy: -116.368331 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -37.201 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: 428 Temperature: 1.250000 Total energy: -322.043038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.043038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.269021 (E_RNA) where: Base-Base interactions energy: -223.575 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.241 local terms energy: -98.453338 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -26.592 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -337.672468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.917742 (E_RNA) where: Base-Base interactions energy: -227.595 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.363 local terms energy: -109.959582 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -33.945 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -295.438603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.438603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.100294 (E_RNA) where: Base-Base interactions energy: -186.841 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.418 local terms energy: -108.841281 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -395.168472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.168472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.538794 (E_RNA) where: Base-Base interactions energy: -260.794 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.026 local terms energy: -134.718369 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -38.798 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -398.773912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.773912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.207824 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.051 local terms energy: -134.019206 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -377.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.290180 (E_RNA) where: Base-Base interactions energy: -256.033 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.246 local terms energy: -121.011633 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.811 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -369.792112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.792112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.919394 (E_RNA) where: Base-Base interactions energy: -249.412 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.479 local terms energy: -120.028215 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.431 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -369.518618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.605377 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.341 local terms energy: -119.689814 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.759 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -361.561513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768459 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.563 local terms energy: -121.724632 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -334.154981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.154981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.331768 (E_RNA) where: Base-Base interactions energy: -230.146 where: short stacking energy: -110.374 Base-Backbone interact. energy: 0.570 local terms energy: -104.755625 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -31.298 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -319.246982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.246982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.432455 (E_RNA) where: Base-Base interactions energy: -210.999 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.102 local terms energy: -108.331383 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -27.767 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -310.806626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.806626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979687 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -98.836 Base-Backbone interact. energy: 2.093 local terms energy: -92.360719 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -314.327804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.327804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.604439 (E_RNA) where: Base-Base interactions energy: -205.832 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.004 local terms energy: -108.768167 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -30.725 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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -397.953290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.953290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.169161 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.157 local terms energy: -131.416206 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -40.143 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -406.186875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.186875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.469824 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -136.381 Base-Backbone interact. energy: 0.494 local terms energy: -136.064051 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -371.052971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.052971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.408653 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.001 local terms energy: -125.122060 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -368.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395259 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.049 local terms energy: -120.405645 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -33.580 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -360.679858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.679858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.793040 (E_RNA) where: Base-Base interactions energy: -244.108 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.075 local terms energy: -116.610348 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -31.473 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -349.491847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.491847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599445 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.255 local terms energy: -107.365307 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -32.669 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -344.041742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.296558 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.239 local terms energy: -108.891529 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -33.400 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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -316.861612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.861612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.420375 (E_RNA) where: Base-Base interactions energy: -209.669 where: short stacking energy: -104.392 Base-Backbone interact. energy: 2.365 local terms energy: -110.116886 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -33.764 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -328.682092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.682092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.980037 (E_RNA) where: Base-Base interactions energy: -217.764 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.434 local terms energy: -110.782012 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -33.589 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -267.952043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.952043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.548390 (E_RNA) where: Base-Base interactions energy: -169.088 where: short stacking energy: -82.652 Base-Backbone interact. energy: 0.379 local terms energy: -99.839209 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -387.782998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.782998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842922 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.399 local terms energy: -131.737458 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -36.002 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: 431 Temperature: 0.950000 Total energy: -405.841214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.841214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.899223 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.008 local terms energy: -135.285033 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -42.325 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: 431 Temperature: 1.000000 Total energy: -376.905516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.905516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.003052 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.024 local terms energy: -131.733879 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -35.689 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -370.262367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.262367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.376161 (E_RNA) where: Base-Base interactions energy: -238.997 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.329 local terms energy: -131.050698 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -31.535 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -356.085111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.085111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.254084 (E_RNA) where: Base-Base interactions energy: -237.547 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.017 local terms energy: -118.689190 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -33.038 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -331.423078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.014656 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.359 local terms energy: -107.730425 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -325.308232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.308232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.412542 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.973 local terms energy: -103.730382 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -36.942 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -334.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.665451 (E_RNA) where: Base-Base interactions energy: -217.913 where: short stacking energy: -112.143 Base-Backbone interact. energy: -0.101 local terms energy: -117.652072 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -326.116873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.116873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.678065 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -112.491 Base-Backbone interact. energy: 1.012 local terms energy: -103.448718 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -323.195261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.722020 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.030 local terms energy: -120.212277 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -30.138 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.893977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.893977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904985 (E_RNA) where: Base-Base interactions energy: -252.721 where: short stacking energy: -130.406 Base-Backbone interact. energy: -1.117 local terms energy: -139.067251 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.140 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -386.030224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.030224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.188329 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.777 local terms energy: -134.885039 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -37.871 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -373.504643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.504643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.543631 (E_RNA) where: Base-Base interactions energy: -247.775 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.481 local terms energy: -125.288037 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.557 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -368.786967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.786967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.847961 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.159 local terms energy: -126.903162 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.971 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -350.583765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.606375 (E_RNA) where: Base-Base interactions energy: -236.148 where: short stacking energy: -110.852 Base-Backbone interact. energy: -0.249 local terms energy: -114.209846 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -31.640 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -354.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869602 (E_RNA) where: Base-Base interactions energy: -250.904 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.043 local terms energy: -103.922133 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -30.960 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -325.481364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.481364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.980985 (E_RNA) where: Base-Base interactions energy: -216.651 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.188 local terms energy: -109.141877 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -25.046 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -335.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472321 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.061 local terms energy: -108.773092 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -30.427 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -318.507304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.507304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.745522 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.267 local terms energy: -97.003008 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -25.949 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -305.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529753 (E_RNA) where: Base-Base interactions energy: -222.170 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.025 local terms energy: -83.334324 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -26.514 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -398.229247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576002 (E_RNA) where: Base-Base interactions energy: -259.991 where: short stacking energy: -133.434 Base-Backbone interact. energy: -1.299 local terms energy: -137.285428 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -38.751 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -390.445473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.445473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.600578 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.009 local terms energy: -135.798571 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.490 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -369.834583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.834583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043332 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.343 local terms energy: -113.743021 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -37.066 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -373.490526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.669575 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.043 local terms energy: -121.506052 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -34.883 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -347.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.155754 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -116.681 Base-Backbone interact. energy: 0.625 local terms energy: -114.175615 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -360.269277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.269277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.765699 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.069 local terms energy: -119.066122 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -30.700 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -337.517101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.517101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.991057 (E_RNA) where: Base-Base interactions energy: -221.383 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.833 local terms energy: -115.774872 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -37.799 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -330.585775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.585775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934093 (E_RNA) where: Base-Base interactions energy: -216.135 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.012 local terms energy: -114.787292 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -34.016 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -312.150523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.150523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723148 (E_RNA) where: Base-Base interactions energy: -204.429 where: short stacking energy: -96.854 Base-Backbone interact. energy: 1.295 local terms energy: -109.589015 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -27.628 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -313.458188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.458188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.926087 (E_RNA) where: Base-Base interactions energy: -212.006 where: short stacking energy: -100.317 Base-Backbone interact. energy: -0.894 local terms energy: -101.026613 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -32.522 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -398.674945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.674945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.885869 (E_RNA) where: Base-Base interactions energy: -265.878 where: short stacking energy: -134.033 Base-Backbone interact. energy: 0.150 local terms energy: -133.157650 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.695 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: 434 Temperature: 0.950000 Total energy: -394.266068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.266068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.375231 (E_RNA) where: Base-Base interactions energy: -268.823 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.042 local terms energy: -125.509800 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -41.283 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: 434 Temperature: 1.000000 Total energy: -383.447809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.447809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.829643 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.029 local terms energy: -123.240990 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -37.741 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: 434 Temperature: 1.050000 Total energy: -365.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.758887 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -126.156 Base-Backbone interact. energy: -1.027 local terms energy: -123.239438 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -38.042 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -353.974479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.974479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.489139 (E_RNA) where: Base-Base interactions energy: -232.152 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.003 local terms energy: -122.333741 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -35.939 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -352.738278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.738278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.981657 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.019 local terms energy: -116.461507 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -34.448 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: 434 Temperature: 1.200000 Total energy: -347.445721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.445721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.830277 (E_RNA) where: Base-Base interactions energy: -228.628 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.011 local terms energy: -119.191653 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -34.575 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: 434 Temperature: 1.250000 Total energy: -347.754286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.754286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.869325 (E_RNA) where: Base-Base interactions energy: -233.696 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.144 local terms energy: -114.030116 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -31.989 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -317.186121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.186121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.529448 (E_RNA) where: Base-Base interactions energy: -210.858 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.390 local terms energy: -106.280930 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.005 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -302.537137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.537137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.737215 (E_RNA) where: Base-Base interactions energy: -194.746 where: short stacking energy: -90.923 Base-Backbone interact. energy: 0.022 local terms energy: -108.012926 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -24.934 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -378.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217518 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.030 local terms energy: -122.907397 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -30.638 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -385.060675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.060675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.089273 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.102 local terms energy: -125.800369 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -35.470 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: 435 Temperature: 1.000000 Total energy: -391.505832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.505832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.585842 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.033 local terms energy: -126.831240 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.225 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -355.257253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.257253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331838 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -120.714 Base-Backbone interact. energy: -1.797 local terms energy: -110.800198 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -33.520 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: 435 Temperature: 1.100000 Total energy: -356.977555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.977555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.292850 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.332 local terms energy: -112.902960 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.373 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -359.360442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.360442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.711390 (E_RNA) where: Base-Base interactions energy: -242.512 where: short stacking energy: -122.457 Base-Backbone interact. energy: 1.646 local terms energy: -118.845895 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -36.013 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -339.326555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.326555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.590616 (E_RNA) where: Base-Base interactions energy: -222.686 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.460 local terms energy: -116.444453 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -32.298 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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -315.440745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.005933 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -104.205 Base-Backbone interact. energy: -1.920 local terms energy: -98.155881 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -28.774 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -297.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.658746 (E_RNA) where: Base-Base interactions energy: -188.646 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.092 local terms energy: -108.920114 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -27.812 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -324.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.901132 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.119 local terms energy: -100.744234 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -30.153 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -386.787996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.912539 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.779 local terms energy: -133.657819 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -387.057199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.233716 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -121.061 Base-Backbone interact. energy: -0.492 local terms energy: -132.962349 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -370.882538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.882538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.035139 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -120.590 Base-Backbone interact. energy: -0.056 local terms energy: -133.710332 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -377.507606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.507606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.919439 (E_RNA) where: Base-Base interactions energy: -255.425 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.132 local terms energy: -122.362454 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -349.807467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.807467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.868355 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.256 local terms energy: -113.945932 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -28.312 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -337.730378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.730378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.034922 (E_RNA) where: Base-Base interactions energy: -215.528 where: short stacking energy: -99.993 Base-Backbone interact. energy: 0.113 local terms energy: -122.619006 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -29.068 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: 436 Temperature: 1.200000 Total energy: -321.861208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.861208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.426986 (E_RNA) where: Base-Base interactions energy: -212.073 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.066 local terms energy: -110.287865 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -29.963 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -323.492304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.492304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.782783 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.027 local terms energy: -115.488922 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -313.995926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.995926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.181665 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.275 local terms energy: -100.190031 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -23.143 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -308.740334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.740334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.012261 (E_RNA) where: Base-Base interactions energy: -212.910 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.205 local terms energy: -95.896716 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -25.894 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -392.323364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656724 (E_RNA) where: Base-Base interactions energy: -258.049 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.883 local terms energy: -133.724357 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.031 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: 437 Temperature: 0.950000 Total energy: -383.608414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.260540 (E_RNA) where: Base-Base interactions energy: -253.374 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.559 local terms energy: -130.327832 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.191 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -360.816427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.328490 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.301 local terms energy: -123.071918 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -376.828290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.828290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.950975 (E_RNA) where: Base-Base interactions energy: -255.709 where: short stacking energy: -128.010 Base-Backbone interact. energy: 1.058 local terms energy: -122.299842 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.013 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: 437 Temperature: 1.100000 Total energy: -350.812399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.812399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171163 (E_RNA) where: Base-Base interactions energy: -239.492 where: short stacking energy: -124.130 Base-Backbone interact. energy: 0.533 local terms energy: -112.211925 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -32.382 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: 437 Temperature: 1.150000 Total energy: -333.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.688740 (E_RNA) where: Base-Base interactions energy: -226.194 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.020 local terms energy: -107.475341 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -27.085 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: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -345.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986744 (E_RNA) where: Base-Base interactions energy: -236.284 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.376 local terms energy: -109.326478 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -30.517 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -338.288751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.288751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041929 (E_RNA) where: Base-Base interactions energy: -236.791 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.054 local terms energy: -102.197251 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -31.701 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -318.878649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.231245 (E_RNA) where: Base-Base interactions energy: -212.796 where: short stacking energy: -97.787 Base-Backbone interact. energy: 0.406 local terms energy: -106.841252 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -29.859 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -312.998759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.386224 (E_RNA) where: Base-Base interactions energy: -211.434 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.010 local terms energy: -101.942512 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -27.202 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -398.428504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.428504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.629968 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.156 local terms energy: -138.374835 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -401.986815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.986815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.068374 (E_RNA) where: Base-Base interactions energy: -266.763 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.602 local terms energy: -133.703840 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -38.260 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -386.225163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.225163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.442320 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.008 local terms energy: -126.208301 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -38.294 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -354.371800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.371800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556622 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.276 local terms energy: -115.442826 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -32.032 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: 438 Temperature: 1.100000 Total energy: -363.644049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.644049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.748312 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.003 local terms energy: -121.830210 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.791 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -334.805698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.805698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931153 (E_RNA) where: Base-Base interactions energy: -220.484 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.288 local terms energy: -114.159736 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -29.201 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -341.034430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.263531 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -109.440 Base-Backbone interact. energy: -0.556 local terms energy: -119.599908 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -32.582 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -331.649374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.649374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.849594 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -119.487 Base-Backbone interact. energy: -0.057 local terms energy: -97.974553 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -28.979 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -310.699590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.699590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.922938 (E_RNA) where: Base-Base interactions energy: -218.054 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.392 local terms energy: -92.477697 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -315.620715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.620715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.324416 (E_RNA) where: Base-Base interactions energy: -219.757 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.674 local terms energy: -95.893651 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -29.870 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -398.153120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.153120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.220951 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.053 local terms energy: -135.212277 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.297 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -398.527519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.527519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.697225 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.282 local terms energy: -131.056697 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -40.194 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -383.846067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.846067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.156125 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -122.449 Base-Backbone interact. energy: -1.044 local terms energy: -133.309869 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -376.531252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.531252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618058 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.059 local terms energy: -132.104146 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.601 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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -348.483546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.483546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.799424 (E_RNA) where: Base-Base interactions energy: -233.590 where: short stacking energy: -118.317 Base-Backbone interact. energy: -1.382 local terms energy: -113.827235 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -30.966 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -350.280628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.280628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.657654 (E_RNA) where: Base-Base interactions energy: -224.292 where: short stacking energy: -100.024 Base-Backbone interact. energy: 1.093 local terms energy: -127.458385 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -32.486 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: 439 Temperature: 1.200000 Total energy: -338.344854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.488443 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.111 local terms energy: -111.138082 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -32.999 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -334.605285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.605285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.720613 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.516 local terms energy: -107.789929 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -31.265 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -315.415327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.415327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.806162 (E_RNA) where: Base-Base interactions energy: -200.423 where: short stacking energy: -101.933 Base-Backbone interact. energy: -1.096 local terms energy: -114.287432 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -31.253 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -310.125626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.125626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581106 (E_RNA) where: Base-Base interactions energy: -200.727 where: short stacking energy: -99.629 Base-Backbone interact. energy: 0.179 local terms energy: -110.033000 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -30.818 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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -405.170796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.170796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.513796 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.416 local terms energy: -133.224079 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.019 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -382.707941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.707941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.885534 (E_RNA) where: Base-Base interactions energy: -257.005 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.164 local terms energy: -125.716806 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -387.784149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832131 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -124.522 Base-Backbone interact. energy: -1.238 local terms energy: -133.601998 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.365 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -383.478504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.478504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568654 (E_RNA) where: Base-Base interactions energy: -252.587 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.179 local terms energy: -130.802849 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.058 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -370.703191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.732863 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.069 local terms energy: -124.255502 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -36.784 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -350.507838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.674594 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.191 local terms energy: -117.962395 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.374 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -342.982727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.258670 (E_RNA) where: Base-Base interactions energy: -241.180 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.008 local terms energy: -102.070609 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -320.920492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.458693 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.084 local terms energy: -98.074148 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -315.165760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.165760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.357811 (E_RNA) where: Base-Base interactions energy: -209.086 where: short stacking energy: -103.356 Base-Backbone interact. energy: -1.061 local terms energy: -105.211092 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -26.872 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -311.692225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.692225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.228536 (E_RNA) where: Base-Base interactions energy: -204.632 where: short stacking energy: -101.534 Base-Backbone interact. energy: -1.789 local terms energy: -105.807506 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -30.869 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -398.827778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.827778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.876472 (E_RNA) where: Base-Base interactions energy: -271.489 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.006 local terms energy: -127.381255 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.549 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -386.735948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.894162 (E_RNA) where: Base-Base interactions energy: -248.129 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.826 local terms energy: -137.939562 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.146 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -377.707392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.707392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.742067 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.594 local terms energy: -132.451594 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -36.651 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -377.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677606 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.835 local terms energy: -126.403394 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.973 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -362.971279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.971279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330495 (E_RNA) where: Base-Base interactions energy: -237.728 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.358 local terms energy: -125.244051 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -32.518 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -360.659050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.073344 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.103 local terms energy: -125.143605 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.213 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -348.898215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.898215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.244237 (E_RNA) where: Base-Base interactions energy: -227.816 where: short stacking energy: -109.612 Base-Backbone interact. energy: -1.003 local terms energy: -120.425514 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -33.514 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -334.051547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.278553 (E_RNA) where: Base-Base interactions energy: -227.417 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.260 local terms energy: -106.601275 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -30.184 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -331.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.508022 (E_RNA) where: Base-Base interactions energy: -222.820 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.242 local terms energy: -108.445743 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -32.823 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -312.949664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208067 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -95.761 Base-Backbone interact. energy: -1.017 local terms energy: -107.974492 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -26.307 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -399.315484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.315484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415542 (E_RNA) where: Base-Base interactions energy: -267.777 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.122 local terms energy: -131.516569 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.525 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -393.567192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.681342 (E_RNA) where: Base-Base interactions energy: -265.539 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.300 local terms energy: -127.842124 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -38.023 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -376.564267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.564267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.956467 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.481 local terms energy: -128.899310 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -374.560553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.560553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.788407 (E_RNA) where: Base-Base interactions energy: -252.149 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.126 local terms energy: -122.513165 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -34.755 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -371.966670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.966670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.309605 (E_RNA) where: Base-Base interactions energy: -253.078 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.042 local terms energy: -119.189486 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -38.542 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -356.421398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.421398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.920043 (E_RNA) where: Base-Base interactions energy: -227.330 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.166 local terms energy: -129.423967 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -350.605733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.605733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.101777 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -116.127 Base-Backbone interact. energy: 2.630 local terms energy: -109.378076 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -32.411 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -334.209271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.209271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.533244 (E_RNA) where: Base-Base interactions energy: -217.024 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.057 local terms energy: -117.452378 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -32.069 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -317.398279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.398279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923023 (E_RNA) where: Base-Base interactions energy: -214.415 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.580 local terms energy: -102.928242 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -318.386948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.386948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.452514 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.138 local terms energy: -104.583641 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -29.441 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -397.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.391267 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.281 local terms energy: -134.422824 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -380.758569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956122 (E_RNA) where: Base-Base interactions energy: -260.572 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.167 local terms energy: -120.217173 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.381 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -386.840153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.840153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.846580 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.004 local terms energy: -138.544749 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.262 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -364.718748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.718748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.787420 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -122.622 Base-Backbone interact. energy: -0.918 local terms energy: -117.389628 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -34.651 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -350.146074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.146074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208238 (E_RNA) where: Base-Base interactions energy: -223.278 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.958 local terms energy: -125.972874 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.771 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -354.730700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236449 (E_RNA) where: Base-Base interactions energy: -240.415 where: short stacking energy: -121.030 Base-Backbone interact. energy: -0.463 local terms energy: -114.357823 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -348.726560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.726560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922666 (E_RNA) where: Base-Base interactions energy: -233.066 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.073 local terms energy: -115.783398 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -31.885 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -311.922348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.922348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226738 (E_RNA) where: Base-Base interactions energy: -212.714 where: short stacking energy: -100.151 Base-Backbone interact. energy: -1.102 local terms energy: -99.410980 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -309.307744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.307744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.478600 (E_RNA) where: Base-Base interactions energy: -217.167 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.124 local terms energy: -92.187345 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -23.474 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -312.858537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.858537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.593313 (E_RNA) where: Base-Base interactions energy: -208.901 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.437 local terms energy: -104.255818 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -24.684 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.024435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.024435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.122489 (E_RNA) where: Base-Base interactions energy: -261.647 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.080 local terms energy: -127.395736 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.080 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -387.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.282995 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.179 local terms energy: -137.838404 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -36.407 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -381.158298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.250314 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.076 local terms energy: -136.368370 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.234 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -370.145965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.145965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436428 (E_RNA) where: Base-Base interactions energy: -246.256 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.404 local terms energy: -123.776541 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -363.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.707769 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -127.245 Base-Backbone interact. energy: 0.124 local terms energy: -116.737608 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -35.356 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -354.597866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.778176 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.414 local terms energy: -120.224837 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -29.691 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -346.760602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.760602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.236739 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.572 local terms energy: -117.073971 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -350.660361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.660361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.893137 (E_RNA) where: Base-Base interactions energy: -236.978 where: short stacking energy: -110.538 Base-Backbone interact. energy: -0.904 local terms energy: -113.010983 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -29.469 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -334.461357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.673973 (E_RNA) where: Base-Base interactions energy: -225.519 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.310 local terms energy: -108.844580 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -34.483 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -300.745710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.745710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979521 (E_RNA) where: Base-Base interactions energy: -194.301 where: short stacking energy: -80.990 Base-Backbone interact. energy: -0.165 local terms energy: -106.512986 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -24.211 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: 445 Temperature: 0.900000 Total energy: -390.106932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.106932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.185512 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.223 local terms energy: -138.647596 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -37.826 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -378.483248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.483248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.572164 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.003 local terms energy: -128.091357 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.180 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -383.143520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.143520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.237139 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.234 local terms energy: -125.180352 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.404 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -372.128828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.128828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.816653 (E_RNA) where: Base-Base interactions energy: -248.138 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.007 local terms energy: -124.671850 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -33.750 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -362.424032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.424032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.636526 (E_RNA) where: Base-Base interactions energy: -243.431 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.183 local terms energy: -119.022004 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -31.112 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -366.930514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.930514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007340 (E_RNA) where: Base-Base interactions energy: -247.273 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.359 local terms energy: -119.376173 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -35.614 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -336.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.699212 (E_RNA) where: Base-Base interactions energy: -220.591 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.098 local terms energy: -116.010962 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -28.798 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -331.057857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.097213 (E_RNA) where: Base-Base interactions energy: -221.859 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.103 local terms energy: -109.135247 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -29.767 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -309.154316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.154316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.406222 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.263 local terms energy: -91.331901 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -25.329 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -321.984092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.324527 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.416 local terms energy: -103.836184 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -28.807 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -403.363725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.363725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.380583 (E_RNA) where: Base-Base interactions energy: -270.908 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.013 local terms energy: -132.459789 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -40.178 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -395.115543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.115543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.174517 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.866 local terms energy: -133.904384 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.035 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -384.411646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.411646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.539460 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.003 local terms energy: -123.800531 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.190 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -380.612228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663502 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -125.938 Base-Backbone interact. energy: -1.869 local terms energy: -131.410304 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -36.452 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -357.763958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.763958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.279439 (E_RNA) where: Base-Base interactions energy: -236.903 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.282 local terms energy: -121.094789 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.837 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -359.493198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.493198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.891028 (E_RNA) where: Base-Base interactions energy: -245.803 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.001 local terms energy: -114.087322 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.824 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -331.752353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865509 (E_RNA) where: Base-Base interactions energy: -217.794 where: short stacking energy: -110.697 Base-Backbone interact. energy: -0.832 local terms energy: -113.240072 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -31.040 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -323.752150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.906993 (E_RNA) where: Base-Base interactions energy: -207.197 where: short stacking energy: -101.754 Base-Backbone interact. energy: 1.424 local terms energy: -118.134372 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -25.682 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -319.218661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.218661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.480589 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.026 local terms energy: -111.795239 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -303.857563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.857563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.372350 (E_RNA) where: Base-Base interactions energy: -206.587 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.413 local terms energy: -97.372397 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.805 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -397.336035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.336035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456896 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.578 local terms energy: -130.932171 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -37.022 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -386.790161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.072363 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -127.321 Base-Backbone interact. energy: -1.078 local terms energy: -128.977890 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -374.641099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.641099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.005748 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.385 local terms energy: -132.765811 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -34.113 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.621833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.134819 (E_RNA) where: Base-Base interactions energy: -251.338 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.053 local terms energy: -122.743276 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.677 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -363.066793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.367543 (E_RNA) where: Base-Base interactions energy: -241.026 where: short stacking energy: -115.658 Base-Backbone interact. energy: -1.141 local terms energy: -121.200066 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -348.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.116988 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -109.638 Base-Backbone interact. energy: -0.613 local terms energy: -115.980053 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -31.077 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: 447 Temperature: 1.200000 Total energy: -351.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.395195 (E_RNA) where: Base-Base interactions energy: -229.138 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.193 local terms energy: -122.063584 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -34.694 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -320.041643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.041643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.390995 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.072 local terms energy: -112.461382 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -24.596 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -296.637378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.637378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753280 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.517 local terms energy: -99.365289 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -30.375 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -327.207669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.207669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.522927 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.030 local terms energy: -99.504967 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -29.628 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -392.572294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.572294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.583159 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -135.917 Base-Backbone interact. energy: -1.807 local terms energy: -134.087131 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -39.727 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -390.352242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.786042 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.738 local terms energy: -127.214865 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -387.899328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.899328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184077 (E_RNA) where: Base-Base interactions energy: -255.473 where: short stacking energy: -129.135 Base-Backbone interact. energy: 0.785 local terms energy: -133.495082 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -375.944630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.944630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.290958 (E_RNA) where: Base-Base interactions energy: -247.670 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.424 local terms energy: -128.196509 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -35.311 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -351.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.252206 (E_RNA) where: Base-Base interactions energy: -229.146 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.534 local terms energy: -121.572423 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -33.211 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -346.528431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.528431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.153646 (E_RNA) where: Base-Base interactions energy: -227.216 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.183 local terms energy: -119.754170 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -335.164331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.164331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.264988 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.185 local terms energy: -113.604989 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -34.178 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -308.494852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.494852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.955944 (E_RNA) where: Base-Base interactions energy: -206.807 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.059 local terms energy: -102.089893 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -24.624 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -318.808112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.808112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.046022 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.098 local terms energy: -99.680225 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -28.784 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -306.896284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.896284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.097756 (E_RNA) where: Base-Base interactions energy: -204.427 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.201 local terms energy: -102.469949 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -29.919 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -389.352748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.352748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397112 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -128.008 Base-Backbone interact. energy: -1.579 local terms energy: -130.308911 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.019 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -399.870620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.870620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.891151 (E_RNA) where: Base-Base interactions energy: -264.669 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.048 local terms energy: -135.174283 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.497 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -370.622952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.622952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.669719 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.637 local terms energy: -123.520924 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -37.853 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -380.480538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.480538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.575472 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.007 local terms energy: -123.491988 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -36.428 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -359.409635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.409635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.729591 (E_RNA) where: Base-Base interactions energy: -242.762 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.276 local terms energy: -116.691455 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -35.777 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -358.534408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.534408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.832352 (E_RNA) where: Base-Base interactions energy: -234.267 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.489 local terms energy: -124.075869 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -34.463 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: 449 Temperature: 1.200000 Total energy: -337.658001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.658001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.098333 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.009 local terms energy: -115.678452 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -337.542542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.631408 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.123 local terms energy: -110.340457 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -28.145 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -312.740994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.740994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.244471 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -102.299 Base-Backbone interact. energy: -0.206 local terms energy: -105.983329 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -31.474 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: 449 Temperature: 1.350000 Total energy: -312.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090691 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.151 local terms energy: -112.169526 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -384.911946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.911946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177349 (E_RNA) where: Base-Base interactions energy: -251.154 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.558 local terms energy: -133.465383 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -386.852028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.852028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.852028 (E_RNA) where: Base-Base interactions energy: -260.370 where: short stacking energy: -129.739 Base-Backbone interact. energy: 0.625 local terms energy: -127.106937 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -36.643 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -382.026261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.094490 (E_RNA) where: Base-Base interactions energy: -257.929 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.043 local terms energy: -124.122285 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -37.879 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -378.769390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.769390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935371 (E_RNA) where: Base-Base interactions energy: -250.239 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.112 local terms energy: -128.584230 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.702 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: 450 Temperature: 1.100000 Total energy: -347.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.764898 (E_RNA) where: Base-Base interactions energy: -226.783 where: short stacking energy: -107.045 Base-Backbone interact. energy: -1.042 local terms energy: -119.940170 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -30.754 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: 450 Temperature: 1.150000 Total energy: -354.078819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.078819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.184347 (E_RNA) where: Base-Base interactions energy: -237.716 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.220 local terms energy: -116.248385 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.009 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -319.564145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.564145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.799167 (E_RNA) where: Base-Base interactions energy: -209.729 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.176 local terms energy: -109.894265 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.906 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -326.676798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083228 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.054 local terms energy: -103.905544 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -30.442 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -321.330409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.797411 (E_RNA) where: Base-Base interactions energy: -206.304 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.008 local terms energy: -115.485621 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -30.520 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -307.227623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.227623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569596 (E_RNA) where: Base-Base interactions energy: -217.277 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.141 local terms energy: -90.151988 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -399.751150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.751150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.029103 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.256 local terms energy: -140.198447 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -41.018 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -385.577988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680984 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.331 local terms energy: -136.091561 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.096 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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -382.361935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674776 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.060 local terms energy: -128.377049 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.345 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -364.250943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.250943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.402882 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -118.492 Base-Backbone interact. energy: -1.317 local terms energy: -124.360626 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -37.694 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: 451 Temperature: 1.100000 Total energy: -373.375602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.375602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.467378 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.354 local terms energy: -118.705958 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -38.244 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: 451 Temperature: 1.150000 Total energy: -335.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.524868 (E_RNA) where: Base-Base interactions energy: -220.645 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.526 local terms energy: -114.354205 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -30.136 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -356.828578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042481 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.046 local terms energy: -118.954209 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -37.375 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: 451 Temperature: 1.250000 Total energy: -350.751840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.852303 (E_RNA) where: Base-Base interactions energy: -242.392 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.122 local terms energy: -108.338415 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -33.234 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -324.340937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.340937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.662730 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.209 local terms energy: -107.272876 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -306.025820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.025820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.654983 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.998 local terms energy: -108.851009 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/B23_35_DNA_Mfold3-27810c0f_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -393.062785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.062785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088412 (E_RNA) where: Base-Base interactions energy: -253.976 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.249 local terms energy: -138.863133 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.610 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: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -391.267901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290275 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.109 local terms energy: -128.318420 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.137 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.987144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.987144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.140016 (E_RNA) where: Base-Base interactions energy: -250.881 where: short stacking energy: -127.193 Base-Backbone interact. energy: 0.470 local terms energy: -133.729307 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -365.888134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.888134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155084 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.382 local terms energy: -120.219818 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -31.466 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -347.342810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.342810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.439020 (E_RNA) where: Base-Base interactions energy: -221.345 where: short stacking energy: -110.371 Base-Backbone interact. energy: -1.979 local terms energy: -124.115027 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -32.747 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -359.792489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.792489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885147 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.023 local terms energy: -119.179022 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -34.684 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -336.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.004479 (E_RNA) where: Base-Base interactions energy: -222.779 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.358 local terms energy: -113.867598 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -29.143 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -313.510946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.510946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.675039 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -101.867 Base-Backbone interact. energy: 2.162 local terms energy: -108.123893 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -24.616 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -312.978785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.978785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.241920 (E_RNA) where: Base-Base interactions energy: -207.904 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.112 local terms energy: -105.225937 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -24.076 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -294.707405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.707405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.834798 (E_RNA) where: Base-Base interactions energy: -190.975 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.298 local terms energy: -103.561625 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -25.511 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)